Sean Ekins

Q: What Schools Are Affiliated With Sean Ekins

Sean Ekins is affiliated with the following schools: University of Maryland, College Park, Shandong University, University of California, San Francisco, University of Aberdeen

Sean Ekins's AcademicInfluence.com Rankings

Sean Ekins

Medical

#1323

World Rank

#1649

Historical Rank

Pharmacology

#163

World Rank

#202

Historical Rank

medical Degrees

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Medical

Sean Ekins's Degrees

PhD Pharmacology University of California, San Francisco
Bachelors Pharmacy University of Maryland, College Park

Why Is Sean Ekins Influential?

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According to Wikipedia, Sean Ekins is a British pharmacologist and expert in the fields of ADME/Tox, computational toxicology and cheminformatics at Collaborations in Chemistry, a division of corporate communications firm Collaborations in Communications. He is also the editor of four books and a book series for John Wiley & Sons.

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Sean Ekins's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

In silico pharmacology for drug discovery: methods for virtual ligand screening and profiling (2007) (516)
In silico pharmacology for drug discovery: applications to targets and beyond (2007) (298)
Pathway mapping tools for analysis of high content data. (2007) (262)
In silico repositioning of approved drugs for rare and neglected diseases. (2011) (258)
Exploiting machine learning for end-to-end drug discovery and development (2019) (257)
Three-dimensional quantitative structure-activity relationship for inhibition of human ether-a-go-go-related gene potassium channel. (2002) (243)
Progress in predicting human ADME parameters in silico. (2000) (237)
Comparison of Deep Learning With Multiple Machine Learning Methods and Metrics Using Diverse Drug Discovery Data Sets. (2017) (216)
Pharmacophore and three-dimensional quantitative structure activity relationship methods for modeling cytochrome p450 active sites. (2001) (206)
Present and future in vitro approaches for drug metabolism. (2000) (199)
Application of three-dimensional quantitative structure-activity relationships of P-glycoprotein inhibitors and substrates. (2002) (192)
Further characterization of the expression in liver and catalytic activity of CYP2B6. (1998) (191)
Techniques: application of systems biology to absorption, distribution, metabolism, excretion and toxicity. (2005) (172)
The role of CYP2B6 in human xenobiotic metabolism. (1999) (171)
Three-dimensional quantitative structure-activity relationships of inhibitors of P-glycoprotein. (2002) (165)
Design, synthesis, cytoselective toxicity, structure-activity relationships, and pharmacophore of thiazolidinone derivatives targeting drug-resistant lung cancer cells. (2008) (157)
A pharmacophore for human pregnane X receptor ligands. (2002) (154)
Human Pregnane X Receptor Antagonists and Agonists Define Molecular Requirements for Different Binding Sites (2007) (151)
In vitro and pharmacophore insights into CYP3A enzymes. (2003) (151)
The Next Era: Deep Learning in Pharmaceutical Research (2016) (150)
A novel method for generation of signature networks as biomarkers from complex high throughput data. (2005) (140)
A bibliometric review of drug repurposing. (2018) (138)
Rapid Identification of P-glycoprotein Substrates and Inhibitors (2006) (136)
Novel web-based tools combining chemistry informatics, biology and social networks for drug discovery. (2009) (135)
Three- and four-dimensional quantitative structure activity relationship analyses of cytochrome P-450 3A4 inhibitors. (1999) (130)
Algorithms for network analysis in systems-ADME/Tox using the MetaCore and MetaDrug platforms (2006) (129)
(R)-, (S)-, and racemic fluoxetine N-demethylation by human cytochrome P450 enzymes. (2000) (123)
Predicting undesirable drug interactions with promiscuous proteins in silico. (2004) (122)
Three-dimensional-quantitative structure activity relationship analysis of cytochrome P-450 3A4 substrates. (1999) (119)
Challenges Predicting Ligand-Receptor Interactions of Promiscuous Proteins: The Nuclear Receptor PXR (2009) (111)
Influence of molecular structure on substrate binding to the human organic cation transporter, hOCT1. (2003) (109)
Molecular Determinants of Substrate/Inhibitor Binding to the Human and Rabbit Renal Organic Cation Transporters hOCT2 and rbOCT2 (2005) (108)
Evolution of pharmacologic specificity in the pregnane X receptor (2008) (107)
Towards a gold standard: regarding quality in public domain chemistry databases and approaches to improving the situation. (2012) (107)
A COMBINED APPROACH TO DRUG METABOLISM AND TOXICITY ASSESSMENT (2006) (104)
Pharmacophore modeling of cytochromes P450. (2002) (103)
Three- and four-dimensional-quantitative structure activity relationship (3D/4D-QSAR) analyses of CYP2C9 inhibitors. (2000) (101)
Pharmacophore-based discovery of ligands for drug transporters. (2006) (100)
The importance of discerning shape in molecular pharmacology. (2009) (99)
Examination of purported probes of human CYP2B6. (1997) (98)
Open Source Bayesian Models. 1. Application to ADME/Tox and Drug Discovery Datasets (2015) (98)
Three-dimensional quantitative structure activity relationship analyses of substrates for CYP2B6. (1999) (98)
Computational models for drug inhibition of the human apical sodium-dependent bile acid transporter. (2009) (96)
Non-classical transpeptidases yield insight into new antibacterials (2016) (96)
Evolution of promiscuous nuclear hormone receptors: LXR, FXR, VDR, PXR, and CAR (2011) (95)
Comparing Multiple Machine Learning Algorithms and Metrics for Estrogen Receptor Binding Prediction. (2018) (93)
A quality alert and call for improved curation of public chemistry databases. (2011) (91)
A Predictive Ligand-Based Bayesian Model for Human Drug-Induced Liver Injury (2010) (91)
Towards a new age of virtual ADME/TOX and multidimensional drug discovery (2002) (89)
New Predictive Models for Blood–Brain Barrier Permeability of Drug-like Molecules (2008) (88)
Structure-activity relationship for FDA approved drugs as inhibitors of the human sodium taurocholate cotransporting polypeptide (NTCP). (2013) (87)
Comparative Pharmacophore Modeling of Organic Anion Transporting Polypeptides: A Meta-Analysis of Rat Oatp1a1 and Human OATP1B1 (2005) (87)
Computational prediction of human drug metabolism (2005) (86)
Cross-reactivity of steroid hormone immunoassays: clinical significance and two-dimensional molecular similarity prediction (2014) (86)
Using Open Source Computational Tools for Predicting Human Metabolic Stability and Additional Absorption, Distribution, Metabolism, Excretion, and Toxicity Properties (2010) (85)
Evolving molecules using multi-objective optimization: applying to ADME/Tox. (2010) (85)
Past, present, and future applications of precision-cut liver slices for in vitro xenobiotic metabolism. (1996) (85)
Bayesian models leveraging bioactivity and cytotoxicity information for drug discovery. (2013) (85)
Drug Transporters on Arachnoid Barrier Cells Contribute to the Blood–Cerebrospinal Fluid Barrier (2013) (84)
Effects of Antipsychotic Drugs on Ito, INa, Isus, IK1, and hERG: QT Prolongation, Structure Activity Relationship, and Network Analysis (2006) (84)
Three and four dimensional-quantitative structure activity relationship (3D/4D-QSAR) analyses of CYP2D6 inhibitors. (1999) (83)
Progress in computational toxicology. (2014) (82)
A Ligand-Based Approach to Understanding Selectivity of Nuclear Hormone Receptors PXR, CAR, FXR, LXRα, and LXRβ (2002) (81)
A Comprehensive in Vitro and in Silico Analysis of Antibiotics That Activate Pregnane X Receptor and Induce CYP3A4 in Liver and Intestine (2008) (81)
A collaborative database and computational models for tuberculosis drug discovery. (2010) (81)
Insights for human ether-a-go-go-related gene potassium channel inhibition using recursive partitioning and Kohonen and Sammon mapping techniques. (2006) (80)
Computational databases, pathway and cheminformatics tools for tuberculosis drug discovery. (2011) (80)
Déjà vu: Stimulating open drug discovery for SARS-CoV-2 (2020) (79)
Molecular Determinants of Ligand Selectivity for the Human Multidrug and Toxin Extruder Proteins MATE1 and MATE2-K (2012) (79)
Repurposing Quaternary Ammonium Compounds as Potential Treatments for COVID-19 (2020) (76)
Computational toxicology : risk assessment for pharmaceutical and environmental chemicals (2007) (76)
Chemical target and pathway toxicity mechanisms defined in primary human cell systems. (2010) (76)
Computer Applications in Pharmaceutical Research and Development (2008) (76)
Discovery of Novel Antimalarial Compounds Enabled by QSAR-Based Virtual Screening (2013) (76)
Computational Discovery of Novel Low Micromolar Human Pregnane X Receptor Antagonists (2008) (75)
Open Source Bayesian Models. 2. Mining a "Big Dataset" To Create and Validate Models with ChEMBL (2015) (75)
Modeling of active transport systems. (2002) (74)
Machine learning methods and docking for predicting human pregnane X receptor activation. (2008) (72)
Generation and validation of rapid computational filters for cyp2d6 and cyp3a4. (2003) (72)
Analysis and hit filtering of a very large library of compounds screened against Mycobacterium tuberculosis. (2010) (71)
Autoactivation and activation of the cytochrome P450s. (1998) (70)
PXR and the regulation of apoA1 and HDL-cholesterol in rodents. (2004) (70)
Application of in silico approaches to predicting drug--drug interactions. (2001) (70)
Shape signatures: new descriptors for predicting cardiotoxicity in silico. (2008) (69)
Machine Learning Models and Pathway Genome Data Base for Trypanosoma cruzi Drug Discovery (2015) (68)
STRUCTURAL BIOLOGY AND FUNCTION OF SOLUTE TRANSPORTERS: IMPLICATIONS FOR IDENTIFYING AND DESIGNING SUBSTRATES (2002) (68)
Machine learning models identify molecules active against the Ebola virus in vitro. (2015) (67)
Intrinsic disorder in nuclear hormone receptors. (2008) (66)
In silico ADME/Tox: the state of the art. (2002) (66)
Precompetitive preclinical ADME/Tox data: set it free on the web to facilitate computational model building and assist drug development. (2010) (65)
In Vitro and Pharmacophore-Based Discovery of Novel hPEPT1 Inhibitors (2005) (64)
Optimizing Higher Throughput Methods to Assess Drug-Drug Interactions for CYP1A2, CYP2C9, CYP2C19, CYP2D6, rCYP2D6, and CYP3A4 In Vitro Using a Single Point IC50 (2002) (64)
Computational Approaches That Predict Metabolic Intermediate Complex Formation with CYP3A4 (+b5) (2007) (63)
Essential Metabolites of Mycobacterium tuberculosis and Their Mimics (2011) (63)
Bacterial peptide recognition and immune activation facilitated by human peptide transporter PEPT2. (2008) (63)
Comparing and Validating Machine Learning Models for Mycobacterium tuberculosis Drug Discovery. (2018) (63)
Assessment of Substrate-Dependent Ligand Interactions at the Organic Cation Transporter OCT2 Using Six Model Substrates (2017) (62)
Quantitative differences in phase I and II metabolism between rat precision-cut liver slices and isolated hepatocytes. (1995) (61)
A critical overview of computational approaches employed for COVID-19 drug discovery (2021) (61)
Thiophenecarboxamide Derivatives Activated by EthA Kill Mycobacterium tuberculosis by Inhibiting the CTP Synthetase PyrG (2015) (60)
Elucidating the ‘Jekyll and Hyde’ Nature of PXR: The Case for Discovering Antagonists or Allosteric Antagonists (2009) (60)
Computational Models to Assign Biopharmaceutics Drug Disposition Classification from Molecular Structure (2007) (59)
Dual use of artificial-intelligence-powered drug discovery (2022) (58)
Hybrid Scoring and Classification Approaches to Predict Human Pregnane X Receptor Activators (2009) (57)
Ligand specificity and evolution of liver X receptors (2008) (57)
Three-dimensional quantitative structure activity relationship computational approaches for prediction of human in vitro intrinsic clearance. (2000) (57)
In silico approaches to predicting drug metabolism, toxicology and beyond. (2003) (56)
Using molecular similarity to highlight the challenges of routine immunoassay-based drug of abuse/toxicology screening in emergency medicine (2009) (55)
Systems-ADME/Tox: resources and network approaches. (2006) (55)
Reaching Out to Collaborators: Crowdsourcing for Pharmaceutical Research (2010) (55)
Open drug discovery for the Zika virus (2016) (54)
Future directions for drug transporter modelling (2007) (53)
Enhancing Hit Identification in Mycobacterium tuberculosis Drug Discovery Using Validated Dual-Event Bayesian Models (2013) (53)
Finding Promiscuous Old Drugs for New Uses (2011) (52)
Integrated in silico-in vitro strategy for addressing cytochrome P450 3A4 time-dependent inhibition. (2010) (52)
Quantitative structure activity relationships for the glucuronidation of simple phenols by expressed human UGT1A6 and UGT1A9. (2002) (51)
Three‐Dimensional Quantitative Structure Activity Relationship for Cyp2d6 Substrates (2002) (51)
Troubleshooting computational methods in drug discovery. (2010) (51)
Development of Computational Models for Enzymes, Transporters, Channels, and Receptors Relevant to ADME/Tox (2004) (51)
Mobile apps for chemistry in the world of drug discovery. (2011) (50)
Combining Computational Methods for Hit to Lead Optimization in Mycobacterium Tuberculosis Drug Discovery (2014) (50)
Cross-reactivity studies and predictive modeling of “Bath Salts” and other amphetamine-type stimulants with amphetamine screening immunoassays (2013) (49)
Ten Simple Rules of Live Tweeting at Scientific Conferences (2014) (49)
A common feature pharmacophore for FDA-approved drugs inhibiting the Ebola virus. (2014) (48)
Alterations of the catalytic activities of drug-metabolizing enzymes in cultures of human liver slices. (1998) (48)
Halogenated ligands and their interactions with amino acids: implications for structure-activity and structure-toxicity relationships. (2008) (48)
A NOVEL METHOD FOR VISUALIZING NUCLEAR HORMONE RECEPTOR NETWORKS RELEVANT TO DRUG METABOLISM (2005) (48)
Comprehensive computational assessment of ADME properties using mapping techniques. (2005) (48)
Opportunities and challenges using artificial intelligence in ADME/Tox (2019) (47)
Xenobiotic metabolism in rat, dog, and human precision-cut liver slices, freshly isolated hepatocytes, and vitrified precision-cut liver slices. (1996) (47)
Targeting Mycobacterium tuberculosis Topoisomerase I by Small-Molecule Inhibitors (2014) (46)
KOHONEN MAPS FOR PREDICTION OF BINDING TO HUMAN CYTOCHROME P450 3A4 (2004) (45)
Novel Inhibitors of Human Organic Cation/Carnitine Transporter (hOCTN2) via Computational Modeling and In Vitro Testing (2009) (45)
The A–Z of Zika drug discovery (2018) (44)
Identification and Validation of Novel Human Pregnane X Receptor Activators among Prescribed Drugs via Ligand-Based Virtual Screening (2011) (44)
Small molecules with antiviral activity against the Ebola virus (2015) (43)
The Natural Product Eugenol Is an Inhibitor of the Ebola Virus In Vitro (2019) (43)
Incorporating Green Chemistry Concepts into Mobile Chemistry Applications and Their Potential Uses (2013) (42)
Molecular characterization of CYP2B6 substrates. (2008) (42)
The Major Human Pregnane X Receptor (PXR) Splice Variant, PXR.2, Exhibits Significantly Diminished Ligand-Activated Transcriptional Regulation (2009) (42)
Molecular cloning, expression, and characterization of CYP2D17 from cynomolgus monkey liver. (1999) (42)
Predicting Mouse Liver Microsomal Stability with “Pruned” Machine Learning Models and Public Data (2016) (42)
Efficacy of Tilorone Dihydrochloride against Ebola Virus Infection (2017) (41)
Computational mapping tools for drug discovery. (2009) (41)
Ebola Virus Bayesian Machine Learning Models Enable New in Vitro Leads (2019) (41)
Are Bigger Data Sets Better for Machine Learning? Fusing Single-Point and Dual-Event Dose Response Data for Mycobacterium tuberculosis (2014) (41)
Multiple Machine Learning Comparisons of HIV Cell-based and Reverse Transcriptase Data Sets. (2019) (41)
A brief review of recent Charcot-Marie-Tooth research and priorities (2015) (40)
New target prediction and visualization tools incorporating open source molecular fingerprints for TB Mobile 2.0 (2014) (39)
Three-Dimensional Quantitative Structure-Permeability Relationship Analysis for a Series of Inhibitors of Rhinovirus Replication (2001) (39)
Dispensing Processes Impact Apparent Biological Activity as Determined by Computational and Statistical Analyses (2013) (39)
Repurposing the antimalarial pyronaridine tetraphosphate to protect against Ebola virus infection (2019) (39)
Bayesian models for screening and TB Mobile for target inference with Mycobacterium tuberculosis. (2014) (39)
The evolution of farnesoid X, vitamin D, and pregnane X receptors: insights from the green-spotted pufferfish (Tetraodon nigriviridis) and other non-mammalian species (2011) (39)
Looking Back to the Future: Predicting in Vivo Efficacy of Small Molecules versus Mycobacterium tuberculosis (2014) (39)
Quantitative NTCP pharmacophore and lack of association between DILI and NTCP Inhibition. (2015) (38)
Open Drug Discovery Teams: A Chemistry Mobile App for Collaboration (2012) (37)
Multifaceted roles of ultra-rare and rare disease patients/parents in drug discovery. (2013) (37)
Tilorone: a Broad-Spectrum Antiviral Invented in the USA and Commercialized in Russia and beyond (2020) (37)
When pharmaceutical companies publish large datasets: an abundance of riches or fool's gold? (2010) (37)
Methods for predicting human drug metabolism. (2007) (37)
In Vitro Metabolism: Subcellular Fractions (1999) (37)
A Virtual Screen Discovers Novel, Fragment-Sized Inhibitors of Mycobacterium tuberculosis InhA (2015) (36)
A generalizable pre-clinical research approach for orphan disease therapy (2012) (36)
Validating New Tuberculosis Computational Models with Public Whole Cell Screening Aerobic Activity Datasets (2011) (36)
Chemoinformatic methods for predicting interference in drug of abuse/toxicology immunoassays. (2009) (36)
Human Immunodeficiency Virus Protease Inhibitors Interact with ATP Binding Cassette Transporter 4/Multidrug Resistance Protein 4: A Basis for Unanticipated Enhanced Cytotoxicity (2013) (36)
Molecular Similarity Methods for Predicting Cross-Reactivity With Therapeutic Drug Monitoring Immunoassays (2009) (36)
Quantitative structure activity relationship for inhibition of human organic cation/carnitine transporter. (2010) (35)
QUANTITATIVE STRUCTURE-METABOLISM RELATIONSHIP MODELING OF METABOLIC N-DEALKYLATION REACTION RATES (2004) (35)
Four disruptive strategies for removing drug discovery bottlenecks. (2013) (35)
A hybrid approach to advancing quantitative prediction of tissue distribution of basic drugs in human. (2011) (34)
Applications and limitations of in silico models in drug discovery. (2012) (34)
Illustrating and homology modeling the proteins of the Zika virus (2016) (32)
Comparing Machine Learning Algorithms for Predicting Drug-Induced Liver Injury (DILI). (2020) (32)
Classification of Metabolites with Kernel-Partial Least Squares (K-PLS) (2007) (31)
Back to the future: Advances in development of broad-spectrum capsid-binding inhibitors of enteroviruses. (2019) (31)
TB Mobile: a mobile app for anti-tuberculosis molecules with known targets (2013) (31)
High Throughput and Computational Repurposing for Neglected Diseases (2018) (31)
Novel Yeast-based Strategy Unveils Antagonist Binding Regions on the Nuclear Xenobiotic Receptor PXR* (2013) (31)
Understanding nuclear receptors using computational methods. (2009) (30)
Evaluation of Computational Docking to Identify Pregnane X Receptor Agonists in the ToxCast Database (2010) (30)
Combining Cheminformatics Methods and Pathway Analysis to Identify Molecules with Whole-Cell Activity Against Mycobacterium Tuberculosis (2012) (30)
Reengineering the pharmaceutical industry by crash-testing molecules. (2005) (30)
A multitarget approach to drug discovery inhibiting Mycobacterium tuberculosis PyrG and PanK (2018) (30)
In silico methods for predicting drug-drug interactions with cytochrome P-450s, transporters and beyond. (2015) (30)
Inhibition of Mycobacterium tuberculosis topoisomerase I by m-AMSA, a eukaryotic type II topoisomerase poison. (2014) (30)
Molecular dynamics simulations of Zika virus NS3 helicase: Insights into RNA binding site activity. (2017) (30)
Transparency in Decision Modelling: What, Why, Who and How? (2019) (29)
Machines first, humans second: on the importance of algorithmic interpretation of open chemistry data (2015) (29)
Collaborative Computational Technologies for Biomedical Research: Ekins/Collaborative Computational (2011) (29)
A ligand-based approach to understanding selectivity of nuclear hormone receptors PXR, CAR, FXR, LXRalpha, and LXRbeta. (2002) (29)
A Phenotypic Based Target Screening Approach Delivers New Antitubercular CTP Synthetase Inhibitors. (2017) (28)
Kelch Domain of Gigaxonin Interacts with Intermediate Filament Proteins Affected in Giant Axonal Neuropathy (2015) (28)
Tilorone, a Broad-Spectrum Antiviral for Emerging Viruses (2020) (27)
Free online resources enabling crowd-sourced drug discovery (2009) (27)
Repurposing the Ebola and Marburg Virus Inhibitors Tilorone, Quinacrine, and Pyronaridine: In Vitro Activity against SARS-CoV-2 and Potential Mechanisms (2021) (27)
Repurposing Quinacrine against Ebola Virus Infection In Vivo (2019) (26)
Redefining Cheminformatics with Intuitive Collaborative Mobile Apps (2012) (26)
Application of data mining approaches to drug delivery. (2006) (26)
Why Wait? The Case for Treating Tuberculosis with Inhaled Drugs (2019) (26)
Activation of a tunicate (Ciona intestinalis) xenobiotic receptor orthologue by both natural toxins and synthetic toxicants. (2012) (26)
Repurposing Approved Drugs as Inhibitors of Kv7.1 and Nav1.8 to Treat Pitt Hopkins Syndrome (2019) (25)
Targeting drug transporters - combining in silico and in vitro approaches to predict in vivo. (2010) (25)
Collaboration for rare disease drug discovery research (2014) (25)
Computational Modeling to Accelerate the Identification of Substrates and Inhibitors for Transporters That Affect Drug Disposition (2012) (25)
VITRIFICATION OF PRECISION-CUT RAT LIVER SLICES (1996) (25)
Fusing Dual-Event Data Sets for Mycobacterium tuberculosis Machine Learning Models and Their Evaluation (2013) (25)
Bigger data, collaborative tools and the future of predictive drug discovery (2014) (25)
The Collaborative Drug Discovery (CDD) database. (2013) (25)
OpenZika: An IBM World Community Grid Project to Accelerate Zika Virus Drug Discovery (2016) (25)
Industrializing rare disease therapy discovery and development (2017) (24)
Challenges and recommendations for obtaining chemical structures of industry-provided repurposing candidates. (2013) (24)
Parallel Worlds of Public and Commercial Bioactive Chemistry Data (2014) (24)
Time for Cooperation in Health Economics among the Modelling Community (2012) (24)
The PXR crystal structure: the end of the beginning. (2002) (24)
Quantum Machine Learning Algorithms for Drug Discovery Applications (2021) (24)
Three-Dimensional Quantitative Structure-Activity Relationship Analysis of Human CYP51 Inhibitors (2007) (24)
Prediction of human drug metabolizing enzyme induction. (2003) (24)
Predictive modeling targets thymidylate synthase ThyX in Mycobacterium tuberculosis (2016) (24)
Competitive collaboration in the pharmaceutical and biotechnology industry. (2009) (23)
Using cheminformatics to predict cross reactivity of “designer drugs” to their currently available immunoassays (2014) (23)
High-throughput screening and Bayesian machine learning for copper-dependent inhibitors of Staphylococcus aureus. (2019) (23)
Synergistic Lethality of a Binary Inhibitor of Mycobacterium tuberculosis KasA (2018) (23)
Computational Prediction and Validation of an Expert's Evaluation of Chemical Probes (2014) (22)
A substrate pharmacophore for the human sodium taurocholate co-transporting polypeptide. (2015) (22)
Predicting Inhibitors of Acetylcholinesterase by Regression and Classification Machine Learning Approaches with Combinations of Molecular Descriptors (2009) (22)
Meta-analysis of molecular property patterns and filtering of public datasets of antimalarial “hits” and drugs (2010) (22)
Synergistic drug combinations and machine learning for drug repurposing in chordoma (2020) (22)
Learning from the past for TB drug discovery in the future. (2017) (22)
Machine learning models identify molecules active against the Ebola virus in vitro (2015) (21)
Machine Learning Model Analysis and Data Visualization with Small Molecules Tested in a Mouse Model of Mycobacterium tuberculosis Infection (2014–2015) (2016) (21)
A common feature pharmacophore for FDA-approved drugs inhibiting the Ebola virus (2014) (21)
Combined Computational Metabolite Prediction and Automated Structure-Based Analysis of Mass Spectrometric Data (2008) (21)
Novel diaryl ureas with efficacy in a mouse model of malaria. (2013) (21)
FDA approved drugs as potential Ebola treatments (2015) (21)
Computational Models for Neglected Diseases: Gaps and Opportunities (2014) (21)
Short-term maintenance of phase I and II metabolism in precision-cut liver slices in dynamic organ culture. (1996) (21)
Halogen Substitution Influences Ketamine Metabolism by Cytochrome P450 2B6: In Vitro and Computational Approaches. (2018) (21)
Two farnesoid X receptor alpha isoforms in Japanese medaka (Oryzias latipes) are differentially activated in vitro. (2010) (21)
Remdesivir and EIDD-1931 Interact with Human Equilibrative Nucleoside Transporters 1 and 2: Implications for Reaching SARS-CoV-2 Viral Sanctuary Sites (2021) (20)
Chemical Space: Missing Pieces in Cheminformatics (2010) (20)
Comprar The Engines of Hippocrates: From the Dawn of Medicine to Medical and Pharmaceutical Informatics | Barry Robson | 9780470289532 | Wiley (2009) (19)
Evolution of a thienopyrimidine antitubercular relying on medicinal chemistry and metabolomics insights. (2015) (19)
A retrospective randomized study of asthma control in the US: results of the CHARIOT study. (2008) (18)
Towards a new age of virtual ADME/TOX and multidimensional drug discovery (2004) (18)
Why Open Drug Discovery Needs Four Simple Rules for Licensing Data and Models (2012) (18)
Machine Learning Models for Estrogen Receptor Bioactivity and Endocrine Disruption Prediction. (2020) (18)
Antitubercular Triazines: Optimization and Intrabacterial Metabolism. (2019) (18)
Machine Learning Models Identify Inhibitors of SARS-CoV-2 (2020) (18)
Machine learning and docking models for Mycobacterium tuberculosis topoisomerase I. (2017) (18)
CATMoS: Collaborative Acute Toxicity Modeling Suite (2021) (18)
Computational models for tuberculosis drug discovery. (2013) (18)
Improving the drug selection and development process for combination devices. (2007) (18)
Finding small molecules for the ‘next Ebola’ (2015) (17)
A substrate pharmacophore for the human organic cation/carnitine transporter identifies compounds associated with rhabdomyolysis. (2012) (17)
Repurposing the Ebola and Marburg Virus Inhibitors Tilorone, Quinacrine and Pyronaridine: In vitro Activity Against SARS-CoV-2 and Potential Mechanisms (2020) (17)
Naïve Bayesian Models for Vero Cell Cytotoxicity (2018) (17)
Bioactivity Comparison across Multiple Machine Learning Algorithms Using over 5000 Datasets for Drug Discovery. (2020) (16)
Flavonoids from Pterogyne nitens as Zika virus NS2B-NS3 protease inhibitors. (2021) (16)
Integrating computer-based de novo drug design and multidimensional filtering for desirable drugs (2002) (16)
Novel pleconaril derivatives: Influence of substituents in the isoxazole and phenyl rings on the antiviral activity against enteroviruses. (2019) (16)
Thermodynamic Proxies to Compensate for Biases in Drug Discovery Methods (2015) (16)
Machine Learning for Discovery of GSK3β Inhibitors (2020) (16)
Illustrating and homology modeling the proteins of the Zika virus. (2016) (15)
Ligand- and structure-based pregnane X receptor models. (2012) (15)
Open Source Bayesian Models. 3. Composite Models for Prediction of Binned Responses (2016) (15)
Lack of Influence of Substrate on Ligand Interaction with the Human Multidrug and Toxin Extruder, MATE1 (2016) (15)
ULTRASTRUCTURAL AND METABOLIC EFFECTS AFTER VITRIFICATION OF PRECISION-CUTRAT LIVER SLICES WITH ANTIFREEZE PROTEINS (1996) (15)
Molecule Property Analyses of Active Compounds for Mycobacterium Tuberculosis. (2020) (15)
Applications of QSAR Methods to Ion Channels (2006) (15)
Recent advances in drug repurposing using machine learning. (2021) (15)
Characterization of transgenic mouse strains using six human hepatic cytochrome P450 probe substrates (2000) (14)
Pioneering Use of the Cloud for Development of Collaborative Drug Discovery (CDD) Database (2011) (14)
Why we should be vigilant: drug cytotoxicity observed with in vitro transporter inhibition studies. (2010) (14)
Ahead of Our Time: Collaboration in Modeling Then and Now (2017) (14)
Collaborative drug discovery for More Medicines for Tuberculosis (MM4TB). (2017) (14)
Cheminformatics workflows using mobile apps (2013) (14)
Pyronaridine Tetraphosphate Efficacy Against Ebola Virus Infection in Guinea Pig (2020) (13)
Addressing the Metabolic Stability of Antituberculars through Machine Learning. (2017) (13)
Drug efficacy, safety, and biologics discovery : emerging technologies and tools (2009) (13)
Pharmacophores for Human ADME/Tox‐Related Proteins (2006) (13)
Making Transporter Models for Drug–Drug Interaction Prediction Mobile (2015) (13)
Raising awareness of the importance of funding for tuberculosis small-molecule research. (2017) (13)
Alternative business models for drug discovery. (2011) (13)
Systems Biology: Applications in Drug Discovery (2010) (13)
New targets for HIV drug discovery. (2019) (12)
Towards the Target: Tilorone, Quinacrine and Pyronaridine Bind to Ebola Virus Glycoprotein (2020) (12)
Finding small molecules for the 'next Ebola'. (2015) (12)
Rosuvastatin and Atorvastatin Are Ligands of the Human Constitutive Androstane Receptor/Retinoid X Receptor α Complex (2017) (12)
Computer Applications in Pharmaceutical Research and Development: Ekins/Computer Applications in Pharmaceutical Research and Development (2006) (12)
Modeling error in experimental assays using the bootstrap principle: understanding discrepancies between assays using different dispensing technologies (2015) (11)
Novel Applications of Kernel–Partial Least Squares to Modeling a Comprehensive Array of Properties for Drug Discovery (2006) (11)
Repurposing Pyramax®, quinacrine and tilorone as treatments for Ebola virus disease (2020) (11)
A retrospective randomized study of asthma control in the US: results of the CHARIOT study (2008) (11)
Data Mining and Computational Modeling of High-Throughput Screening Datasets. (2018) (11)
The Antiviral Drug Tilorone Is a Potent and Selective Inhibitor of Acetylcholinesterase. (2021) (11)
Cheminformatics Analysis and Modeling with MacrolactoneDB (2020) (11)
Pruned Machine Learning Models to Predict Aqueous Solubility (2020) (11)
Intrabacterial Metabolism Obscures the Successful Prediction of an InhA Inhibitor of Mycobacterium tuberculosis. (2019) (11)
Comparison of Machine Learning Models for the Androgen Receptor. (2020) (11)
Defending Antiviral Cationic Amphiphilic Drugs That May Cause Drug-Induced Phospholipidosis (2021) (10)
Enabling Anyone to Translate Clinically Relevant Ideas to Therapies (2016) (10)
Combining Metabolite-Based Pharmacophores with Bayesian Machine Learning Models for Mycobacterium tuberculosis Drug Discovery (2015) (10)
A Machine Learning Strategy for Drug Discovery Identifies Anti-Schistosomal Small Molecules (2021) (10)
Predicting Drug Interactions with Human Equilibrative Nucleoside Transporters 1 and 2 Using Functional Knockout Cell Lines and Bayesian Modeling (2020) (10)
Incentives for Starting Small Companies Focused on Rare and Neglected Diseases (2016) (10)
Evaluation of Assay Central Machine Learning Models for Rat Acute Oral Toxicity Prediction (2020) (10)
A diarylamine derived from anthranilic acid inhibits ZIKV replication (2019) (10)
No Activation of Human Pregnane X Receptor by Hyperforin-Related Phloroglucinols (2014) (10)
&agr;7-Nicotinic acetylcholine receptor inhibition by indinavir: implications for cognitive dysfunction in treated HIV disease (2017) (10)
A Turning Point For Blood–Brain Barrier Modeling (2009) (9)
Computational drug discovery for the Zika virus (2018) (9)
Accessible Machine Learning Approaches for Toxicology (2018) (9)
The EU approved antimalarial pyronaridine shows antitubercular activity and synergy with rifampicin, targeting RNA polymerase. (2018) (8)
MegaSyn: Integrating Generative Molecular Design, Automated Analog Designer, and Synthetic Viability Prediction (2021) (8)
Comparison of Deep Learning With Multiple Machine Learning Methods and Metrics Using Diverse Drug Discovery Datasets (2017) (8)
Using Bibliometric Analysis and Machine Learning to Identify Compounds Binding to Sialidase-1 (2021) (8)
Accessing, using, and creating chemical property databases for computational toxicology modeling. (2012) (7)
Three-Dimensional-Quantitative Structure Activity Relationship Analysis of Cytochrome P-450 3 A 4 Substrates (1999) (7)
Machine learning models identify molecules active against the Ebola virus in vitro. (2015) (7)
A teachable moment for dual-use (2022) (7)
Drug Transporter Pharmacophores (2009) (7)
Applications of QSAR to Enzymes Involved in Toxicology (2006) (7)
Computational Approaches to Identify Molecules Binding to Mycobacterium tuberculosis KasA (2020) (7)
The new alchemy: Online networking, data sharing and research activity distribution tools for scientists (2017) (7)
Recommendations to enable drug development for inherited neuropathies: Charcot-Marie-Tooth and Giant Axonal Neuropathy (2014) (7)
Drug Efficacy, Safety, and Biologics Discovery (2008) (7)
Repurposing the Dihydropyridine Calcium Channel Inhibitor Nicardipine as a Nav1.8 Inhibitor In Vivo for Pitt Hopkins Syndrome (2020) (6)
Current and Future Challenges for Collaborative Computational Technologies for the Life Sciences (2011) (6)
Databases and collaboration require standards for human stem cell research. (2015) (6)
Pyronaridine Protects against SARS-CoV-2 Infection in Mouse (2022) (6)
Comparing the Pfizer Central Nervous System Multiparameter Optimization Calculator and a BBB Machine Learning Model. (2021) (6)
Dispirotripiperazine-core compounds, their biological activity with a focus on broad antiviral property, and perspectives in drug design (mini-review) (2020) (6)
Repurposing Pyramax® for the Treatment of Ebola Virus Disease: Additivity of the Lysosomotropic Pyronaridine and Non-Lysosomotropic Artesunate (2020) (6)
Minding the gaps in tuberculosis research. (2014) (6)
Multiple Computational Approaches for Predicting Drug Interactions with Human Equilibrative Nucleoside Transporter 1 (2021) (6)
Machine Learning Platform to Discover Novel Growth Inhibitors of Neisseria gonorrhoeae (2020) (6)
So many targets, so many compounds, but so few resources (2002) (6)
Knowledge-based approaches to drug discovery for rare diseases. (2021) (5)
A rapid method for estimation of the efficacy of potential antimicrobials in humans and animals by agar diffusion assay (2018) (5)
Enzyme Replacement Therapy for Mucopolysaccharidosis IIID using Recombinant Human α-N-Acetylglucosamine-6-Sulfatase in Neonatal Mice. (2020) (5)
Curing TB with open science. (2014) (5)
QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIPS FOR THE GLUCURONIDATION OF SIMPLE PHENOLS BY EXPRESSED HUMAN UGT 1 A 6 AND UGT 1 A 9 (2002) (5)
Systems Approaches for Pharmaceutical Research and Development (2006) (5)
Cationic Compounds with SARS-CoV-2 Antiviral Activity and Their Interaction with Organic Cation Transporter/Multidrug and Toxin Extruder Secretory Transporters (2021) (5)
Doing it All - How Families are Reshaping Rare Disease Research (2018) (5)
Development of Machine Learning Models and the Discovery of a New Antiviral Compound against Yellow Fever Virus (2021) (5)
The past, present and future of RNA respiratory viruses: influenza and coronaviruses (2020) (5)
Identification and Validation of Novel hPXR Activators Amongst Prescribed Drugs via Ligand-Based Virtual Screening (2010) (5)
Characterization of new, efficient Mycobacterium tuberculosis topoisomerase-I inhibitors and their interaction with human ABC multidrug transporters (2018) (4)
Drug Discovery and Development for Kinetoplastid Diseases (2021) (4)
Three‐Dimensional Quantitative Structure—Permeability Relationship Analysis for a Series of Inhibitors of Rhinovirus Replication. (2002) (4)
Chalcones from Angelica keiskei (ashitaba) inhibit key Zika virus replication proteins. (2022) (4)
UV-adVISor: Attention-Based Recurrent Neural Networks to Predict UV-Vis Spectra. (2021) (4)
Computer Methods for Predicting Drug Metabolism (2006) (4)
The Commoditization of AI for Molecule Design. (2022) (4)
Novel ketamine analogues cause a false positive phencyclidine immunoassay (2019) (4)
Mycobacterium abscessus drug discovery using machine learning. (2022) (4)
Shedding Light on Synergistic Chemical Genetic Connections with Machine Learning. (2015) (4)
In vivo activity of pyrimidine-dispirotripiperaziniumin in the male guinea pig model of genital herpes (2020) (3)
HIV protease inhibitors interact with ABCC 4 / MRP 4 : a basis for unanticipated enhanced cytotoxicity (2013) (3)
Hacking into the granuloma: could antibody antibiotic conjugates be developed for TB? (2014) (3)
Recommendations to enable drug development for inherited neuropathies: Charcot-Marie-Tooth and Giant Axonal Neuropathy. (2014) (3)
The Future of Computational Models for Predicting Human Toxicities (3)
A Systems Biology View of Drug Transporters (2009) (3)
Structure Activity Relationship for FDA Approved Drugs as Inhibitors of the Human Sodium Taurocholate Co-transporting Polypeptide (NTCP) (2012) (3)
FDA approved drugs as potential Ebola treatments. (2015) (3)
Discovery of New Zika Protease and Polymerase Inhibitors through the Open Science Collaboration Project OpenZika (2022) (3)
Bayesian Modeling and Intrabacterial Drug Metabolism Applied to Drug-Resistant Staphylococcus aureus. (2021) (3)
Extracellular binding of indinavir to matrix metalloproteinase-2 and the alpha-7-nicotinic acetylcholine receptor: implications for use in cancer treatment (2019) (3)
A Comprehensive in vitro and in silico Analysis of Antibiotics that Activate PXR and Induce CYP3A4 in Liver and Intestine (2008) (3)
Machine learning models identify molecules active against the Ebola virus in vitro (version 1; referees: 2 approved) (2017) (3)
Wiley Series on Technologies for the Pharmaceutical Industry (2007) (3)
The Need for Speed and Efficiency: A Brief Review of Small Molecule Antivirals for COVID-19 (2022) (3)
Machine Learning Models for Mycobacterium tuberculosis In Vitro Activity: Prediction and Target Visualization. (2021) (3)
LASSO-ing Potential Nuclear Receptor Agonists and Antagonists: A New Computational Method for Database Screening (2013) (3)
Computational Approaches and Collaborative Drug Discovery for Trypanosomal Diseases (2013) (3)
Chaperone therapy for mucopolysaccharidosis type IIIC (2018) (3)
The Evolution of Pleconaril: Modified O-Alkyl Linker Analogs Have Biological Activity towards Coxsackievirus B3 Nancy (2020) (3)
Multiobjective Optimization for Drug Discovery (2010) (3)
Standards for Collaborative Computational Technologies for Biomedical Research (2011) (2)
Comparing Machine Learning Models for Aromatase (P450 19A1). (2020) (2)
Multiple approaches to repurposing drugs for neuroblastoma. (2022) (2)
Developing Next Generation Tools for Computational Toxicology (2018) (2)
Discovery of 5-Nitro-6-thiocyanatopyrimidines as Inhibitors of Cryptococcus neoformans and Cryptococcus gattii. (2021) (2)
Erratum: CATMoS: Collaborative Acute Toxicity Modeling Suite (2021) (2)
Disruptive Strategies for Removing Drug Discovery Bottlenecks (2012) (2)
Comprar Pharmaceutical Data Mining: Approaches and Applications for Drug Discovery | Geo. Clifford White | 9780470196083 | Wiley (2009) (2)
Advancing the Research and Development of Enzyme Replacement Therapies for Lysosomal Storage Diseases. (2022) (2)
Machine Learning for Discovery of New ADORA Modulators (2022) (2)
Postgraduate Education and The Changing Interaction With The Pharmaceutical Industry: A Cross-Cultural Perspective (2002) (2)
Data mining and machine learning for lysosomal disease drug discovery and beyond (2019) (2)
Correction to: Tilorone: a Broad-Spectrum Antiviral Invented in the USA and Commercialized in Russia and beyond (2020) (2)
Accidental intoxications in toddlers: lack of cross-reactivity of vilazodone and its urinary metabolite M17 with drug of abuse screening immunoassays (2019) (2)
AI in Drug Discovery: A Wake-up Call. (2022) (2)
Vandetanib Reduces Inflammatory Cytokines and Ameliorates COVID-19 in Infected Mice (2021) (2)
Pyronaridine Protects Against SARS-CoV-2 in Mouse (2021) (2)
Immunoassays for Tricyclic Antidepressants: Unsuitable for Therapeutic Drug Monitoring? (2009) (2)
Lack of an Effect of Polysorbate 80 on Intestinal Drug Permeability in Humans (2022) (2)
Metabolomic and transcriptomic analysis reveals endogenous substrates and metabolic adaptation in rats lacking Abcg2 and Abcb1a transporters (2021) (2)
A summary of some EU funded Tuberculosis drug discovery collaborations. (2017) (2)
Three-Dimensional Quantitative Structure Activity Relationship Analyses of Substrates for CYP 2 B 6 (1998) (2)
Machine Learning Models Identify New Inhibitors for Human OATP1B1. (2022) (2)
Combining DELs and machine learning for toxicology prediction. (2022) (2)
From Machine Learning in Drug Discovery to Pharmacoeconomics (2020) (1)
Scale-up processing of recombinant human glucosamine (n-acetyl)-6-sulfatase for the treatment of mucopolysaccharidosis type IIID (2017) (1)
Pilot enzyme replacement therapy with recombinant human glucosamine (N-acetyl)-6-sulfatase in mucopolysaccharidosis type IIID mouse model (2018) (1)
Kinase TB dual event dataset (2013) (1)
Sanfilippo syndrome registry project and natural history studies: an example of patients, parents and researchers collaborating for a cure (2014) (1)
Chapter 9:The Need for a Green Electronic Lab Notebook (2015) (1)
Mobile Apps for Green Chemistry (2016) (1)
Rickettsia Aglow: A Fluorescence Assay and Machine Learning Model to Identify Inhibitors of Intracellular Infection. (2022) (1)
Collaborations in Chemistry (2011) (1)
Cross-species efficacy of enzyme replacement therapy for CLN1 disease in mice and sheep (2022) (1)
Chapter 16:Small-molecule Bioactivity Databases (2016) (1)
Computational and Experimental Approaches Identify Beta-Blockers as Potential SARS-CoV-2 Spike Inhibitors (2022) (1)
Using The Open Drug Discovery Teams (ODDT) Mobile App To Bring Molecules & SAR From Behind Journal Paywalls (2012) (1)
The Open Drug Discovery Teams (ODDT) Mobile App For Green Chemistry (2012) (1)
Secure sharing with mobile cheminformatics apps (2012) (1)
Correction to "Comparing and Validating Machine Learning Models for Mycobacterium tuberculosis Drug Discovery". (2021) (1)
Advances in Multiobjective Optimization for Drug Discovery and Development (1)
Sanfilippo syndrome registry project and natural history studies: an example of patients, parents and researchers collaborating for a cure (2014) (1)
A Very Large-Scale Bioactivity Comparison of Deep Learning and Multiple Machine Learning Algorithms for Drug Discovery (2020) (1)
Maintenance and cryopreservation of xenobiotic metabolism in precision-cut liver slices : evaluation of an alternative in vitro model to isolated hepatocytes. (1996) (1)
Devising effective enzyme replacement therapy for infantile onset neuronal ceroid lipofuscinosis (CLN1 disease) (2021) (1)
Rosuvastatin and Atorvastatin are Ligands of the Human CAR/RXRα Complex (2017) (1)
Academic, Commercial, and Biodefense Case Studies for Collaborative Drug Discovery: Potential for Disrupting Drug Discovery (2014) (1)
Response to Comments on “Remdesivir and EIDD-1931 Interact with Human Equilibrative Nucleoside Transporters 1 and 2: Implications for Reaching SARS-CoV-2 Viral Sanctuary Sites” (2022) (1)
Three Dimensional-Quantitative Structure Activity Relationship ( 3 D-QSAR ) Analysis Of Human CYP 51 Inhibitors (2006) (1)
Vandetanib Blocks the Cytokine Storm in SARS-CoV-2-Infected Mice (2022) (1)
Raising awareness of the rare disease Sanfilippo syndrome type C using the Open Drug Discovery Teams (ODDT) mobile app (2013) (1)
Open drug discovery for the Zika virus [version 1; peer review: 3 approved] (2021) (1)
The Potential of In Silico and In Vitro Approaches to Predict In Vivo Drug–Drug Interactions and ADMET/TOX Properties (2012) (1)
α7-Nicotinic acetylcholine receptor inhibition by indinavir (2017) (1)
The Open Drug Discovery Teams (ODDT) Mobile App For Chagas Disease and Leishmaniasis (2012) (0)
Advantages and utility of native human cardiac myocytes in compound screening (2012) (0)
UNC-RARE a rare disease institute proposal (2013) (0)
Quantitative Structure Activity Relationship for Inhibition of Human Organic Cation/Carnitine Transporter (OCTN2) (2011) (0)
Cheminformatics in a Clinical Setting (2018) (0)
Mobile modeling in the molecular sciences (2014) (0)
The protein disulfide isomerase inhibitor 3-methyltoxoflavin inhibits Chikungunya virus. (2023) (0)
Gaps and opportunities in MPS/ML for small rare disease companies to address (2018) (0)
Identification of hPXR Modulators via SAR-Based Virtual Screening (2011) (0)
Combining Computational Methods for Hit to Lead Optimization in Mycobacterium Tuberculosis Drug Discovery (2013) (0)
Comprar Schizophrenia For Dummies | Michael J. Rosenberg | 9780470259276 | Wiley (2008) (0)
Making it open – putting cheminformatics to use against the Ebola virus (2015) (0)
Combining Cheminformatics Methods and Pathway Analysis to Identify Molecules with Whole-Cell Activity Against Mycobacterium Tuberculosis (2012) (0)
Applying cheminformatics and bioinformatics approaches to neglected tropical disease big data (2015) (0)
Phoenix nest: starting a small company focused on Sanfilippo syndrome (2015) (0)
Strain dependent structural effects and in vivo efficacy of enterovirus-D68 inhibitors (2021) (0)
Computational Models for Neglected Diseases: Gaps and Opportunities (2013) (0)
365How our approach for Sanfilippo syndrome could be a prototype for industrializing rare disease drug discovery and development (2017) (0)
Transporter Inhibition Profile for the Antivirals Tilorone, Quinacrine and Pyronaridine (2023) (0)
Efﬁcacy of Tilorone Dihydrochloride against Ebola Virus Infection (2018) (0)
CINF Career panel slides (2015) (0)
The Natural Product Eugenol Is an Inhibitor of the Ebola Virus In Vitro (2019) (0)
Doing it All - How Families are Reshaping Rare Disease Research (2018) (0)
Cures and Moonshots for COVID-19 (2022) (0)
GENE NETWORK ANALYSIS OF ACETAMINOPHEN AND CARBON TETRACHLORIDE TREATED RAT LIVER SLICES IDENTIFIES HEPATOTOXICITY MECHANISMS OBSERVED IN VIVO (2007) (0)
Machine learning models identify molecules active against the Ebola virus in vitro [ version 3 ; peer review : 2 approved ] (2021) (0)
Comparing LD50/LC50 Machine Learning Models for Multiple Species (2023) (0)
Open Science Data Repository for Toxicology (2018) (0)
Appraisal of state-of-the art Systems-ADME/Tox: Resources and network approaches (2006) (0)
Mammalian Proteome and Toxicant Network Analysis (2008) (0)
High Throughput and Computational Repurposing for Neglected Diseases (2018) (0)
Thermodynamic Proxies to Compensate for Biases in Drug Discovery Methods (2015) (0)
Treatment Patterns and Asthma Control Among US Allergy and Pulmonary Community Practices: Results of the CHARIOT Study (2008) (0)
Why Are We Still Doing Industrial Age Drug Discovery For Neglected Diseases in The Information Age (2013) (0)
Bottlenecks Caused by Software Gaps in miRNA and RNAi Research (2012) (0)
Virtual collaborations for developing Sanfilippo syndrome treatments on a shoestring (2016) (0)
Validation of Acetylcholinesterase Inhibition Machine Learning Models for Multiple Species (2023) (0)
DMD050344 923..931 (2013) (0)
Repurposing drugs for CLN1 Batten disease: An integrative drug discovery approach (2021) (0)
Mouse TB in vivo data over 70 years (2014) (0)
Leading Scientists into Openness (2013) (0)
Expanding Open Drug Discovery Teams.pdf (2012) (0)
Can more be done with hERG data? The correlation of hERG block and QT prolongation (2012) (0)
Comprar Adaptive Research the Agile Way : Optimizing Efficiency in Clinical Development | Uwe Schulz | 9780470247518 | Wiley (2010) (0)
Correction to “Using Bibliometric Analysis and Machine Learning to Identify Compounds Binding to Sialidase-1” (2021) (0)
Combining machine learning and approaches to identify potential chaperones for lysosomal diseases (2020) (0)
Targeted Metabolomics of Organophosphate Pesticides and Chemical Warfare Nerve Agent Simulants Using High- and Low-Dose Exposure in Human Liver Microsomes (2023) (0)
Tetraphosphate Efficacy Against Ebola Virus Infection in Guinea Pig 1 Short running title : Pyronaridine efficacy against Ebola virus 2 3 (2020) (0)
Finding small molecules for the ‘next Ebola’ [version 2; peer review: 2 approved] (2020) (0)
Development and sharing of ADME/Tox and drug discovery machine learning model (2015) (0)
Human Immunodeficiency Virus Protease Inhibitors Interact with ATP Binding Cassette Transporter 4 / Multidrug Resistance Protein 4 : A Basis for Unanticipated Enhanced Cytotoxicity s (2013) (0)
Bottlenecks Caused by Software Gaps in miRNA and RNAi Research (2012) (0)
How to Develop a Rare Disease Treatment (2023) (0)
Enzyme replacement therapy for mucopolysaccharidosis type IIID (2019) (0)
Dispensing Processes Impact Computational and Statistical Analyses (2013) (0)
Discovery of a Novel Inhibitor for Chikungunya Virus (2022) (0)
Erratum: CATMoS: Collaborative Acute Toxicity Modeling Suite (2021) (0)
G482 Ring the alarm; changing our approach to high-risk safeguarding in the children’s emergency department (2020) (0)
Comprar Drug Efficacy, Safety, and Biologics Discovery: Emerging Technologies and Tools | Sean Ekins | 9780470225554 | Wiley (2009) (0)
Collecting rare diseases (2014) (0)
Integrated approach to indentify novel P‐glycoprotein substrates and inhibitors (2007) (0)
Naïve Bayesian Models for Vero Cell Cytotoxicity (2018) (0)
Uptake and Lysosomal Delivery of Recombinant Human Alpha‐N‐Acetylglucosamine‐6‐Sulfatase to Mucopolysaccharidosis IIID Fibroblasts (2016) (0)
N-Phenyl-1-(phenylsulfonyl)-1H-1,2,4-triazol-3-amine as a New Class of HIV-1 Non-nucleoside Reverse Transcriptase Inhibitor. (2023) (0)
Machine learning models identify molecules active against the Ebola virus in vitro [ version 2 ; peer review : 2 approved ] (2021) (0)
The Next Era: Deep Learning in Pharmaceutical Research (2016) (0)
CTP synthetase and panthotenate kinase: two new tools for a multi-targeting strategy against Mycobacterium tuberculosis (2017) (0)
Repurposing Quaternary Ammonium Compounds as Potential Treatments for COVID-19 (2020) (0)
FDA approved drugs as potential Ebola treatments [version 1; peer review: 1 approved, 1 approved with reservations] (2022) (0)
G55(P) Common clinical features in children with dengue shock syndrome in Myanmar: A case series (2016) (0)
Open Drug Discovery Teams Feature Overview (2012) (0)
Hybrid Scoring and Classification Using Shape-Based Approaches to Predict Human PXR Activators (2009) (0)
Creating champions for open source rare disease drug discovery with an app (2014) (0)
Mining big datasets to create and validate machine learning models (2015) (0)
Toxicity Pathways and Models: Mining for Potential Side Effects (2008) (0)
Data Quality Issues That Can Impact Drug Discovery (2012) (0)
Comprar Substance Abuse Treatment for Youth and Adults: Clinician's Guide to Evidence-Based Practice | Konstantin V. Balakin | 9780470244531 | Wiley (2009) (0)
A multitarget approach to drug discovery inhibiting Mycobacterium tuberculosis PyrG and PanK (2018) (0)
Collaborating to Fight COVID-19 (2020) (0)
Enabling Anyone to Translate Clinically Relevant Ideas to Therapies (2016) (0)
Physiologically-based pharmacokinetic ( PBPK ) model to describe the disposition of pyronaridine (2017) (0)
Developing treatments for rare diseases on a shoestring: The Batten disease (CLN1) enzyme replacement therapy experience (2023) (0)
Chapter 12:Ligand-Based Modeling of Toxicity (2011) (0)
Starting small companies focused on rare disease (2015) (0)
Using machine learning to identify chaperones for sialidosis (2020) (0)
Preventing AI From Creating Biochemical Threats (2023) (0)
Three Dimensional-Quantitative Structure Activity Relationship (3D-QSAR) Analysis Of Human CYP51 Inhibitors (2006) (0)
Ebola active cpds pharmacophore (2014) (0)
Incentives for Starting Small Companies Focused on Rare and Neglected Diseases (2015) (0)
Machine learning models identify molecules active against the Ebola virus in vitro [version 1; peer review: 2 approved] (2021) (0)
Mobile apps for transporter drug-drug interaction prediction – a tool of the future, now (2015) (0)
Open Drug Discovery Teams: Sharing Data for Rare Diseases (2012) (0)
Cheminformatics Analysis and Modeling with MacrolactoneDB (2020) (0)
Computational and in vitro models for predicting drug interactions in humans. (2004) (0)
Predicting Mouse Liver Microsomal Stability with “Pruned” Machine Learning Models and Public Data (2015) (0)
Prospective Prediction of M. tuberculosis Inhibition Using Bayesian Models With Open Source Data - 3 years on (2013) (0)
1 Accessible Machine Learning Approaches for Toxicology (2017) (0)
Industrializing enzyme replacement therapy development (2019) (0)
The New Alchemy Infographic - Helping Scientists Increase the Impact of Their Own Work (2017) (0)
Efficacy of recombinant human PPT1 enzyme replacement therapy in mouse and sheep models of CLN1 disease (2022) (0)
Future Perspectives of Biological Engineering in Pharmaceutical Research: The Paradigm of Modeling, Mining, Manipulation, and Measurements (2008) (0)
The Billionaire's Guide to Pandemic Prevention (2022) (0)
Al-novation: Finding New Uses for Artificial Intelligence Across Industries. (2022) (0)

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