Antony John Williams

Antony John Williams's AcademicInfluence.com Rankings

Chemistry

#552

World Rank

#980

Historical Rank

Organic Chemistry

#474

World Rank

#550

Historical Rank

chemistry Degrees

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Chemistry

Why Is Antony John Williams Influential?

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According to Wikipedia, Antony John Williams is a British chemist and expert in the fields of both nuclear magnetic resonance spectroscopy and cheminformatics at the United States Environmental Protection Agency. He is the founder of the ChemSpider website that was purchased by the Royal Society of Chemistry in May 2009. He is a science blogger and an author.

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Antony John Williams'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

ChemSpider:: An Online Chemical Information Resource (2010) (815)
The CompTox Chemistry Dashboard: a community data resource for environmental chemistry (2017) (493)
ToxCast Chemical Landscape: Paving the Road to 21st Century Toxicology. (2016) (412)
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information (2011) (375)
Open PHACTS: semantic interoperability for drug discovery. (2012) (300)
In silico repositioning of approved drugs for rare and neglected diseases. (2011) (258)
OPERA models for predicting physicochemical properties and environmental fate endpoints (2018) (230)
Major structural components in freshwater dissolved organic matter. (2007) (220)
Beautiful Data: The Stories Behind Elegant Data Solutions (2009) (166)
The Next Generation Blueprint of Computational Toxicology at the U.S. Environmental Protection Agency. (2019) (162)
Smart Phones, a Powerful Tool in the Chemistry Classroom. (2011) (158)
Identification of “Known Unknowns” Utilizing Accurate Mass Data and ChemSpider (2011) (146)
A bibliometric review of drug repurposing. (2018) (138)
Integrating tools for non-targeted analysis research and chemical safety evaluations at the US EPA (2017) (128)
Linking high resolution mass spectrometry data with exposure and toxicity forecasts to advance high-throughput environmental monitoring. (2016) (126)
An ecotoxicological view on neurotoxicity assessment (2018) (126)
Computer-Assisted Structure Verification and Elucidation Tools in NMR-based Structure Elucidation (2008) (118)
Towards a gold standard: regarding quality in public domain chemistry databases and approaches to improving the situation. (2012) (107)
The ChEMBL database as linked open data (2013) (105)
The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products (2018) (94)
A Predictive Ligand-Based Bayesian Model for Human Drug-Induced Liver Injury (2010) (91)
A quality alert and call for improved curation of public chemistry databases. (2011) (91)
Internet-based tools for communication and collaboration in chemistry. (2008) (87)
Exposome-Scale Investigations Guided by Global Metabolomics, Pathway Analysis, and Cognitive Computing. (2017) (87)
A combined atomic force microscopy and computational approach for the structural elucidation of breitfussin A and B: highly modified halogenated dipeptides from Thuiaria breitfussi. (2012) (85)
Structural revisions of natural products by Computer-Assisted Structure Elucidation (CASE) systems. (2010) (82)
EPA’s DSSTox database: History of development of a curated chemistry resource supporting computational toxicology research (2019) (82)
EPA’s non-targeted analysis collaborative trial (ENTACT): genesis, design, and initial findings (2018) (81)
Identifying known unknowns using the US EPA’s CompTox Chemistry Dashboard (2017) (80)
Repurposing Quaternary Ammonium Compounds as Potential Treatments for COVID-19 (2020) (76)
Suspect screening and non-targeted analysis of drinking water using point-of-use filters. (2018) (75)
The Tox21 10K Compound Library: Collaborative Chemistry Advancing Toxicology (2020) (73)
In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine Learning (2017) (71)
An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling$ (2016) (71)
CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity (2020) (69)
Applying linked data approaches to pharmacology: Architectural decisions and implementation (2014) (68)
Suspect Screening Analysis of Chemicals in Consumer Products. (2018) (68)
Open-source QSAR models for pKa prediction using multiple machine learning approaches (2019) (66)
Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's dream (2009) (65)
Precompetitive preclinical ADME/Tox data: set it free on the web to facilitate computational model building and assist drug development. (2010) (65)
A perspective of publicly accessible/open-access chemistry databases. (2008) (65)
The application of 1H high-resolution magic-angle spinning NMR for the study of clay-organic associations in natural and synthetic complexes. (2006) (58)
Toward More Reliable 13C and 1H Chemical Shift Prediction: A Systematic Comparison of Neural-Network and Least-Squares Regression Based Approaches (2008) (56)
Reaching Out to Collaborators: Crowdsourcing for Pharmaceutical Research (2010) (55)
Application of a new expert system for the structure elucidation of natural products from their 1D and 2D NMR data. (2002) (55)
Open drug discovery for the Zika virus (2016) (54)
Assessing the organic composition of urban surface films using nuclear magnetic resonance spectroscopy. (2006) (54)
The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS (2016) (54)
A Chemical Category-Based Prioritization Approach for Selecting 75 Per- and Polyfluoroalkyl Substances (PFAS) for Tiered Toxicity and Toxicokinetic Testing (2019) (53)
Structure Elucidator: A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments (2004) (53)
The Spectral Game: leveraging Open Data and crowdsourcing for education (2009) (52)
Finding Promiscuous Old Drugs for New Uses (2011) (52)
Carbon-carbon double-bond formation in the intermolecular acetonitrile reductive coupling promoted by a mononuclear titanium(II) compound. Preparation and characterization of two titanium(IV) imido derivatives (1991) (51)
Open Science for Identifying "Known Unknown" Chemicals. (2017) (51)
The use of NMR to study sodium dodecyl sulfate-gelatin interactions (1994) (50)
Mobile apps for chemistry in the world of drug discovery. (2011) (50)
Using prepared mixtures of ToxCast chemicals to evaluate non-targeted analysis (NTA) method performance (2019) (50)
“MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies (2018) (50)
Scientific competency questions as the basis for semantically enriched open pharmacological space development. (2013) (50)
NMReDATA, a standard to report the NMR assignment and parameters of organic compounds (2018) (48)
PRACTICAL INTERPRETATION OF P-31 NMR SPECTRA AND COMPUTER ASSISTED STRUCTURE VERIFICATION (2004) (47)
Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation (2011) (46)
Identifying residues in natural organic matter through spectral prediction and pattern matching of 2D NMR datasets (2004) (45)
A comparison of three liquid chromatography (LC) retention time prediction models. (2018) (43)
FACILE REARRANGEMENTS OF ALKYNYLAMINO HETEROCYCLES WITH NOBLE METAL CATIONS (1996) (43)
Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining (2010) (42)
Incorporating Green Chemistry Concepts into Mobile Chemistry Applications and Their Potential Uses (2013) (42)
The Royal Society of Chemistry and the delivery of chemistry data repositories for the community (2014) (42)
Unsymmetrical covariance processing of COSY or TOCSY and HSQC NMR data to obtain the equivalent of HSQC‐COSY or HSQC‐TOCSY spectra (2006) (41)
Identification of degradants of a complex alkaloid using NMR cryoprobe technology and ACD/structure elucidator (2002) (41)
Dispensing Processes Impact Apparent Biological Activity as Determined by Computational and Statistical Analyses (2013) (39)
Looking Back to the Future: Predicting in Vivo Efficacy of Small Molecules versus Mycobacterium tuberculosis (2014) (39)
When pharmaceutical companies publish large datasets: an abundance of riches or fool's gold? (2010) (37)
Development of a fast and accurate method of 13 C NMR chemical shift prediction (2009) (37)
Open Drug Discovery Teams: A Chemistry Mobile App for Collaboration (2012) (37)
Four disruptive strategies for removing drug discovery bottlenecks. (2013) (35)
Predicting Organ Toxicity Using in Vitro Bioactivity Data and Chemical Structure. (2017) (35)
Generalized Read-Across (GenRA): A workflow implemented into the EPA CompTox Chemicals Dashboard. (2019) (35)
Development and Application of Liquid Chromatographic Retention Time Indices in HRMS-Based Suspect and Nontarget Screening. (2021) (34)
Structure Elucidation from 2D NMR Spectra Using the StrucEluc Expert System: Detection and Removal of Contradictions in the Data (2004) (33)
Long-Range 1H–15N Heteronuclear Shift Correlation (2005) (33)
Evidence for Cross Species Extrapolation of Mammalian-Based High-Throughput Screening Assay Results. (2018) (33)
The synthesis and STM/AFM imaging of 'olympicene' benzo[cd]pyrenes. (2015) (32)
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information (2011) (32)
Bioactivity Profiling of Per- and Polyfluoroalkyl Substances (PFAS) Identifies Potential Toxicity Pathways Related to Molecular Structure. (2021) (32)
Annotating Human P-Glycoprotein Bioassay Data (2012) (30)
Empirical and DFT GIAO quantum‐mechanical methods of 13C chemical shifts prediction: competitors or collaborators? (2010) (30)
Computational approaches to the prediction of blood-brain barrier permeability: A comparative analysis of central nervous system drugs versus secretase inhibitors for Alzheimer's disease. (2006) (30)
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)
Structure revision of asperjinone using computer-assisted structure elucidation methods. (2013) (29)
Programmatic conversion of crystal structures into 3D printable files using Jmol (2016) (29)
NMR relaxation studies of internal motions: A comparison between micelles and related systems (1990) (29)
CompTox Chemicals Dashboard (2021) (28)
In silico MS/MS spectra for identifying unknowns: a critical examination using CFM-ID algorithms and ENTACT mixture samples (2020) (28)
Computer-aided determination of relative stereochemistry and 3D models of complex organic molecules from 2D NMR spectra (2005) (27)
Free online resources enabling crowd-sourced drug discovery (2009) (27)
Progress Towards an OECD Reporting Framework for Transcriptomics and Metabolomics in Regulatory Toxicology. (2021) (26)
Redefining Cheminformatics with Intuitive Collaborative Mobile Apps (2012) (26)
Fuzzy Structure Generation: A New Efficient Tool for Computer-Aided Structure Elucidation (CASE) (2007) (25)
Big Data and Chemical Education (2016) (25)
Bigger data, collaborative tools and the future of predictive drug discovery (2014) (25)
Computer–Based Structure Elucidation from Spectral Data: The Art of Solving Problems (2015) (25)
Linking in silico MS/MS spectra with chemistry data to improve identification of unknowns (2019) (24)
Challenges and recommendations for obtaining chemical structures of industry-provided repurposing candidates. (2013) (24)
Scientific Lenses to Support Multiple Views over Linked Chemistry Data (2014) (24)
Parallel Worlds of Public and Commercial Bioactive Chemistry Data (2014) (24)
Microstructure analysis at the percolation threshold in reverse microemulsions (1997) (24)
Using unsymmetrical indirect covariance processing to calculate GHSQC-COSY spectra. (2007) (23)
(13)C-(15)N correlation via unsymmetrical indirect covariance NMR: application to vinblastine. (2007) (22)
The Chemical Validation and Standardization Platform (CVSP): large-scale automated validation of chemical structure datasets (2015) (22)
Meta-analysis of molecular property patterns and filtering of public datasets of antimalarial “hits” and drugs (2010) (22)
Elucidating ‘undecipherable’ chemical structures using computer‐assisted structure elucidation approaches (2012) (21)
ChemSpider - building a foundation for the semantic web by hosting a crowd sourced databasing platform for chemistry (2010) (21)
Are Deterministic Expert Systems for Computer-Assisted Structure Elucidation Obsolete? (2006) (21)
Blind trials of computer-assisted structure elucidation software (2012) (21)
Enabling High-Throughput Searches for Multiple Chemical Data Using the U.S.-EPA CompTox Chemicals Dashboard (2021) (20)
Sourcing data on chemical properties and hazard data from the US-EPA CompTox Chemicals Dashboard: A practical guide for human risk assessment (2021) (19)
Chemspider: A Platform for Crowdsourced Collaboration to Curate Data Derived From Public Compound Databases (2011) (19)
Advances on a Decision Analytic Approach to Exposure‐Based Chemical Prioritization (2020) (19)
1H NMR Exchange Reactions in Tellurium(IV) Derivatives with Cleavage of Te-N Bonds (1995) (18)
A systematic approach for the generation and verification of structural hypotheses (2009) (18)
Why Open Drug Discovery Needs Four Simple Rules for Licensing Data and Models (2012) (18)
Turning Spiroketals Inside Out: A Rearrangement Triggered by an Enol Ether Epoxidation (2015) (18)
Open Notebook Science Challenge Solubilities of Organic Compounds in (2010) (17)
Dereplication of natural products using minimal NMR data inputs. (2015) (17)
Jean-Claude Bradley Double Plus Good (Highly Curated and Validated) Melting Point Dataset (2014) (16)
13C-15N Connectivity networks via unsymmetrical indirect covariance processing of 1H-13C HSQC and 1H (2007) (16)
Jean-Claude Bradley Open Melting Point Dataset (2014) (15)
FluoroMatch 2.0—making automated and comprehensive non-targeted PFAS annotation a reality (2021) (15)
Rapid experimental measurements of physicochemical properties to inform models and testing. (2018) (15)
Exchange processes in diselenium and selenium-sulfur dihalides, Se2X2 and SeSX2 (X = Br, Cl). A selenium-77 2D-EXSY study (1992) (15)
Cheminformatics workflows using mobile apps (2013) (14)
Applications of computer software for the interpretation and management of mass spectrometry data in pharmaceutical science. (2002) (14)
Electron paramagnetic resonance study of isolated free radical pairs in M+ 18-crown-6 TCNQ–. (TCNQ = 7,7′,8,8′-tetracyano-p-quinodimethane; M = K, Rb) (1991) (14)
The evaluation of two correlation times for methyl groups from carbon-13 spin-lattice relaxation times and NOE data (1990) (14)
An x-ray crystallographic and single-crystal EPR investigation of the cationic, iron-centered radical tricarbonylbis(triphenylphosphine)iron(I), {Fe(CO)3(PPh3)2+}. A theoretical examination of the structural preferences of five-coordinated seventeen-electron complexes (1991) (13)
Scientific Lenses over Linked Data: An Approach to Support Task Specific Views of the Data. A Vision (2012) (13)
Chemical Characterization of Recycled Consumer Products Using Suspect Screening Analysis. (2021) (13)
ChemSpider: Integrating Structure-Based Resources Distributed across the Internet (2010) (13)
Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: Step 1. Database Development and Analysis (2018) (13)
New Tools and Challenges for Chemical Education: Mobile Learning, Augmented Reality, and Distributed Cognition in the Dawn of the Social and Semantic Web (2015) (12)
An Introduction to the Benchmarking and Publications for Non-Targeted Analysis Working Group. (2021) (12)
Assembly and Curation of Lists of Per- and Polyfluoroalkyl Substances (PFAS) to Support Environmental Science Research (2022) (12)
Cosurfactant-induced electron transfer in highly resistive microemulsions (1993) (11)
Ambiguity of non-systematic chemical identifiers within and between small-molecule databases (2015) (11)
Chemistry Crowdsourcing and Open Notebook Science (2008) (10)
Supporting non-target identification by adding hydrogen deuterium exchange MS/MS capabilities to MetFrag (2019) (10)
A new approach to automated first‐order multiplet analysis (2002) (10)
Automated structure elucidation — the benefits of a symbiotic relationship between the spectroscopist and the expert system (2003) (10)
Thermolysis of 2-benzylidenebenzocyclobutenols (1992) (10)
Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining (2010) (10)
Connecting environmental exposure and neurodegeneration using cheminformatics and high resolution mass spectrometry: potential and challenges. (2019) (9)
Global and internal molecular dynamics of poly(acrylamide-co-allyl 2-acetamido-2-deoxy-D-glucopyranoside) glycopolymers from 13C NMR relaxation studies (1993) (9)
Revisiting Five Years of CASMI Contests with EPA Identification Tools (2020) (9)
ChemTrove: Enabling a Generic ELN To Support Chemistry through the Use of Transferable Plug-ins and Online Data Sources (2015) (9)
Systematic Evidence Map for Over One Hundred and Fifty Per- and Polyfluoroalkyl Substances (PFAS) (2022) (9)
The Future of Chemical Information Is Now (2017) (9)
Unsymmetrical indirect covariance processing of hyphenated and long-range heteronuclear 2D NMR spect (2008) (9)
ONS Open Melting Point Collection (2011) (8)
Predicting compound amenability with liquid chromatography-mass spectrometry to improve non-targeted analysis (2021) (8)
The NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry (2022) (8)
EPR studies of chromium tungsten carbonyl sulfur dimer, S[M(CO)5]2-, radicals (M = chromium, tungsten) trapped in single crystals of bis(triphenylphosphino)imium salt, PPN+HS[M(CO)5]2- (1991) (8)
Applications of 15N NMR Spectroscopy in Alkaloid Chemistry (2007) (8)
EPR studies of M(CO)5- radicals (M = chromium, molybdenum, tungsten) trapped in single crystals of PPN+HM(CO)5- (1990) (7)
The new alchemy: Online networking, data sharing and research activity distribution tools for scientists (2017) (7)
Incorporating Commercial and Private Data into an Open Linked Data Platform for Drug Discovery (2013) (7)
Encyclopedia of Spectroscopy and Spectrometry, 2nd Edition (2010) (7)
Accessing, using, and creating chemical property databases for computational toxicology modeling. (2012) (7)
Utilizing Long‐Range 1H–15N 2‐D NMR Spectroscopy for Chemical Structure Elucidation and Confirmation (2010) (6)
A Middle Levels Conjecture for Multiset Permutations with Uniform-Frequency (2015) (6)
Current and Future Challenges for Collaborative Computational Technologies for the Life Sciences (2011) (6)
The Need for Systematic Naming Software Tools for Exchange of Chemical Information (1999) (6)
A Mechanism for Heteroatom Scrambling in the Synthesis of Unsymmetrical Chalcogenopyrylium Trimethine Dyes (1995) (6)
InChI: connecting and navigating chemistry (2012) (6)
The 2021 update of the EPA’s adverse outcome pathway database (2021) (6)
Centralized resource for chemicals from the human volatilome in an interactive open-sourced database (2019) (6)
CAS Common Chemistry in 2021: Expanding Access to Trusted Chemical Information for the Scientific Community (2022) (6)
Assessing the External Exposome Using Wearable Passive Samplers and High-Resolution Mass Spectrometry among South African Children Participating in the VHEMBE Study. (2022) (6)
Single‐crystal electron paramagnetic resonance study of triplet excitons in [Fe(mesitylene)2+2][C3(C(CN)2)−3]2 (1990) (5)
Automated systematic nomenclature generation for organic compounds (2013) (5)
Reverse micelle to sponge phase transition (1997) (5)
Dynamic Properties of Interfaces & Association Structures (1996) (5)
Web-based information management system (1997) (5)
Curing TB with open science. (2014) (5)
A Framework for Utilizing High‐Resolution Mass Spectrometry and Nontargeted Analysis in Rapid Response and Emergency Situations (2021) (5)
Software for Interactive Curve Resolution Using SIMPLISMA (2013) (5)
Automated structure elucidation of two unexpected products in a reaction of an α,β‐unsaturated pyruvate (2004) (4)
ACD/Structure Elucidator: 20 Years in the History of Development (2021) (4)
Uncertainty estimation strategies for quantitative non-targeted analysis (2022) (4)
Automated Identification and Conversion of Chemical Names to Structure-Searchable Information (2008) (4)
Towards reproducible structure-based chemical categories for PFAS to inform and evaluate toxicity and toxicokinetic testing. (2022) (4)
ESR spectrum of the diiron octacarbonyl (Fe2(CO)8-) radical trapped in single crystals of bis(triphenylphosphine)nitrogen diiron octacarbonyl (PPN+HFe2(CO)8-) (1990) (4)
Identification of Branched and Linear Forms of PFOA and Potential Precursors: A User-Friendly SMILES Structure-based Approach (2022) (4)
Utilizing open source software to facilitate communication of chemistry at RSC (2012) (3)
ChemSpider: how a free community resource of data can support the teaching of NMR spectroscopy (2013) (3)
Predicting molecular initiating events using chemical target annotations and gene expression (2022) (3)
Electron paramagnetic resonance study of the [W(CO)4{P(OMe)3}]− radical anion trapped in a single crystal of [N(PPh3)2][W(CO)4H{P(OMe)3}] (1990) (3)
Exposing the Exposome with Global Metabolomics and Cognitive Computing (2017) (3)
Scientific Requirements for the Next-Generation Semantic Web-Based Chemogenomics and Systems Chemical Biology Molecular Information System OPS (2013) (3)
LASSO-ing Potential Nuclear Receptor Agonists and Antagonists: A New Computational Method for Database Screening (2013) (3)
Development of a Flame Retardant and an Organohalogen Flame Retardant Chemical Inventory (2022) (3)
Applications of 1H–15N Long-Range Heteronuclear Shift Correlation and 15N NMR in Alkaloid Chemistry (2015) (3)
Cosurfactant facilitated transport in reverse microemulsions (1997) (3)
The Future of Computational Models for Predicting Human Toxicities (3)
Chemistry in your kitchen (2010) (2)
Electron paramagnetic resonance studies of radical pairs [M(CO)–5]2(M = Cr, Mo, W) trapped in single crystals of PPh+4HM(CO)–5 (1991) (2)
OPERA models for ADME properties and toxicity endpoint (2021) (2)
Computational Tools for ADMET Profiling (2018) (2)
Single-Crystal EPR Study of Triplet Excitons in Tetraethylammonium 2,3,5,6-Tetracyanobenzoquinonide. Evidence for an Interdimer Triplet Exciton (1995) (2)
Chapter 9:Application of Computer-assisted Structure Elucidation (CASE) Methods and NMR Prediction to Natural Products (2015) (2)
Structural Revisions of Natural Products by Computer‐Assisted Structure Elucidation (CASE) Systems (2010) (2)
Standards for Collaborative Computational Technologies for Biomedical Research (2011) (2)
Facilitating scientific discovery through crowdsourcing and distributed participation (2013) (2)
Curation of a list of chemicals in biosolids from EPA National Sewage Sludge Surveys & Biennial Review Reports (2022) (2)
Exploring chemical space in non-targeted analysis: a proposed ChemSpace tool (2022) (2)
In Silico Methods for Environmental Risk Assessment: Principles, Tiered Approaches, Applications, and Future Perspectives. (2022) (2)
Wikipedia on the CompTox Chemicals Dashboard: Connecting Resources to Enrich Public Chemical Data (2022) (2)
The chemical landscape of high-throughput new approach methodologies for exposure. (2022) (2)
A Proposed approach to defining per- and polyfluoroalkyl substances (PFAS) based on molecular structure and formula. (2023) (2)
The Pharmacology Workspace: A Platform for Drug Discovery (2012) (2)
A regression-based QSAR-model to predict acute toxicity of aromatic chemicals in tadpoles of the Japanese brown frog (Rana japonica): Calibration, validation, and future developments to support risk assessment of chemicals in amphibians. (2022) (2)
Melting Point and Pyrolysis Point Data for Tens of Thousands of Chemicals (2015) (2)
Utilizing Long-Range 1H-15N 2D NMR Spectroscopy in Chemical Structure Elucidation (2008) (2)
A harmonized chemical monitoring database for support of exposure assessments (2022) (2)
On the Accuracy of Chemical Structures Found on the Internet (2013) (2)
Using the US EPA CompTox Chemicals Dashboard to interpret targeted and non-targeted GC-MS analyses from human breath and other biological media. (2021) (2)
Disruptive Strategies for Removing Drug Discovery Bottlenecks (2012) (2)
From chemistry to biology database curation. (2015) (1)
Mobile Apps for Green Chemistry (2016) (1)
ChemSpider reactions – delivering a free community resource of chemical syntheses (2013) (1)
ChemSpider as a hub for online chemical information resources (2013) (1)
Collaborations in Chemistry (2011) (1)
Reaction: How Fuzzy Are the Lines between Academia and Industry? (2016) (1)
Open drug discovery for the Zika virus [version 1; peer review: 3 approved] (2021) (1)
EPA CompTox chemistry dashboard – an online resource for environmental chemists (2017) (1)
Chapter 8:Covariance NMR (2017) (1)
Systematic evidence map (SEM) template: Report format and methods used for the US EPA Integrated Risk Information System (IRIS) program, Provisional Peer Reviewed Toxicity Value (PPRTV) program, and other "fit for purpose" literature-based human health analyses. (2022) (1)
CompTox Chemicals Dashboard Version 3/2019 (2019) (1)
Where are we now? Celebrating the 10th Incremental Release of the CompTox Chemicals Dashboard (2020) (1)
Mining public domain data as a basis for drug repurposing (2013) (1)
Are Deterministic Expert Systems for Computer‐Assisted Structure Elucidation Obsolete? (2006) (1)
Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard (2016) (1)
The Innovation Hub (2018) (1)
Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform (2013) (1)
New public CSRML-based structure-fingerprint method for profiling and categorizing PFAS structures for modeling and read-across (2021) (1)
Laboratory Information Management Systems (LIMS) (2010) (1)
An integrated data hub for per- and polyfluoroalkyl (PFAS) chemicals to support Non-Targeted Analysis via the US-EPA CompTox Chemicals Dashboard (2019) (1)
Chapter 16:Small-molecule Bioactivity Databases (2016) (1)
Facile Rearrangements of Alkynylamino Heterocycles with Noble Metal Cations. (1996) (1)
Interfacial packing transition of AOT in reverse microemulsions (1996) (1)
ELIXIR and Toxicology: a community in development (2021) (1)
Applications of the US EPA CompTox Chemicals Dashboard to support mass spectrometry and breath research (2020) (1)
A public database supporting evidence-based exposomics (2019) (1)
Free access platforms for integrating environmental chemical exposure and hazard information (2018) (0)
QMRF - Title: AOH model for the atmospheric hydroxylation rate (LogOH) constant from OPERA models. (2016) (0)
Cover Picture: Turning Spiroketals Inside Out: A Rearrangement Triggered by an Enol Ether Epoxidation (ChemistryOpen 5/2015) (2015) (0)
Simple Examples of Structure Elucidation (2015) (0)
ChemistryOpen Cover rt Based on Our Publication (2015) (0)
A cross-platform format to associate NMR-extracted data (NMReDATA) to chemical structures (2018) (0)
Scientific Lenses: An Approach to Dynamically Vary the Relationships between Datasets. (2013) (0)
Social Media Tools for Scientists and Building an Online Profile (2016) (0)
OPERA-model for Vapor pressure (2017) (0)
OPERA-model for Vapor pressure (2017) (0)
Chapter 12:Ligand-Based Modeling of Toxicity (2011) (0)
Chapter 14:Increasing the Adoption of Advanced Techniques for the Structure Elucidation of Natural Products (2016) (0)
Problems Solved Using Fuzzy Structure Generation (2015) (0)
ChemistryOpen profile based on our collaborative team (2015) (0)
ELIXIR and Toxicology: a community in development [version 1; peer review: awaiting peer review] (2021) (0)
13 C- 15 N Connectivity networks via unsymmetrical indirect covariance processing of 1 H- 13 C HSQC (2007) (0)
Chapter 3:Nuclear Magnetic Resonance Experiments Applicable to the Elucidation and Characterization of Nitrogenous Natural Products: 1H–15N Heteronuclear Shift Correlation Methods (2016) (0)
Chemistry And The Internet (2016) (0)
OPERA-model for abiotic degredation in air (2017) (0)
BP: Boiling point prediction from OPERA (OPEn saR App) models (2016) (0)
The Spectral Game: Learning spectroscopy using open data (2009) (0)
BP: Boiling point prediction from OPERA (OPEn saR App) models (2016) (0)
ONS Solubility Challenge Notebook Archive 2010-02-11 (2010) (0)
OPERA-model for organic carbon-sorption coefficient (2017) (0)
Substituent‐induced chemical shifts of aromatic carbon centres in a series of non‐acetylated and peracetylated Para‐substituted aryl 2‐N‐acetamido‐2‐deoxy‐β‐D‐glucopyranosides (1995) (0)
The New Alchemy Infographic - Helping Scientists Increase the Impact of Their Own Work (2017) (0)
Mobile modeling in the molecular sciences (2014) (0)
Fundamentals of Structure Elucidator System (2015) (0)
Addendum to “Using neural networks for 13C NMR chemical shift prediction—comparison with traditional methods” [J. Magn. Reson. 157 (2002) 242–252] (2004) (0)
N15 NMR spectroscopy (2010) (0)
Structure Elucidation from 2D NMR Spectra Using the StrucEluc Expert System: Detection and Removal of Contradictions in the Data. (2004) (0)
Turning Spiroketals Inside Out: A Rearrangement Triggered by an Enol Ether Epoxidation (2015) (0)
The EPA iCSS Chemistry Dashboard to Support Compound Identification Using High Resolution Mass Spectrometry Data (2016) (0)
Incorporating Private and Commercial Data into an Open Linked Data Platform for Drug Discovery (2013) (0)
Thermolysis of 2-Benzylidenebenzocyclobutenols. (1993) (0)
Chapter 8:1H-NMR Spectroscopy: The Method of Choice for the Dereplication of Natural Product Extracts (2015) (0)
Fuzzy Structure Generation: A New Efficient Tool for Computer‐Aided Structure Elucidation (CASE). (2007) (0)
Open PHACTS: Meaningful linking of preclinical drug discovery knowledge (2013) (0)
Profile-building, research sharing, and data proliferation using social media tools for scientists (2019) (0)
OPERA-model for Biodegradation half-life (2017) (0)
Strategies of Structure Elucidation (2015) (0)
Chapter 1:New Directions in Natural Products NMR: What Can We Learn by Examining How the Discipline Has Evolved? (2015) (0)
Mouse TB in vivo data over 70 years (2014) (0)
Structure Elucidation Using Strict Structure Generation (2015) (0)
Long‐Range 1H—15N Heteronuclear Shift Correlation (2007) (0)
Carbon-carbon double-bond formation in the intermolecular acetonitrile reductive coupling ldots (1991) (0)
MP: Melting point prediction from OPERA (OPEn saR App) models (2016) (0)
e-LICO: Delivering Data Mining to the Life Science Community (2010) (0)
MP: Melting point prediction from OPERA (OPEn saR App) models (2016) (0)
Using the US EPA CompTox Chemicals Dashboard to interpret targeted and non-targeted GC–MS analyses from human breath and other biological media (2021) (0)
OPERA-model for Octanol-water partition coefficient (2017) (0)
OPERA-model for Bioconcentration Factor (2017) (0)
OPERA-model for Melting point (2017) (0)
OPERA-model for Melting point (2017) (0)
Dispensing Processes Impact Computational and Statistical Analyses (2013) (0)
Chapter 11:Future Approaches for Data Processing (2015) (0)
OPERA-model for Henry’s Law constant (2017) (0)
Addendum to Using neural networks for 13C NMR chemical shift predictio comparison with ldots (2004) (0)
NMR Analysis of Interfacial Structure Transitions Accompanying Electron-Transfer ldots (1994) (0)
How Community Crowdsourcing and Social Networking is Helping to Build a Quality Online Resource for Chemists (2010) (0)
Structure Identification Using High Resolution Mass Spectrometry Data and the EPA’s Chemistry Dashboard (2016) (0)
Tablets in the lab: enabling the flow of chemical synthesis data into a chemistry repository (2013) (0)
Comparing the EPA CompTox Dashboard with ChemSpider for MS-based Structure Identification (2017) (0)
OPERA-model for biotransformation rate constant (2017) (0)
OPERA-model for biotransformation rate constant (2017) (0)
Computer‐Assisted Methods for Molecular Structure Elucidation: Realizing a Spectroscopist′s Dream (2010) (0)
BiodegHL: Biodegradation half-life prediction from OPERA (OPEn saR App) models (2016) (0)
BiodegHL: Biodegradation half-life prediction from OPERA (OPEn saR App) models (2016) (0)
Contributors (2020) (0)
PRESENTATION: Building an Online Profile Using Social Networking and Amplification Tools for Scientists (2016) (0)
OPERA-model for Water solubility (2017) (0)
OPERA-model for Water solubility (2017) (0)
Application of unsymmetrical indirect covariance NMR methods to the computation of the (13)C (1 (2007) (0)
Using Free Social Media Online Tools to Communicate Scientific Activities, Distribute Data and Enhance Scientific Articles Post-Publication (2019) (0)
The marriage of ACD/Labs technologies to eScience Projects at the Royal Society of Chemistry (2014) (0)
Five Years of Helping Chemists to Create an Online Presence Using Freely Available Resources (2017) (0)
Truth in structue – Quicker ways to natural product structures that don't require correction (2014) (0)
ALL PRINCIPAL CONGRUENCE LINK GROUPS (2019) (0)
Richard Kilgore v. Eleni Kilgore, 135 Nev. Adv. Op. 47 (Oct. 3, 2019) (2019) (0)
The Free Database Where Community Contributions Count (2013) (0)
Online Social Networking for the Chemical Sciences (2013) (0)
ChemSpider and Traveling the Internet via Chemical Structures (2013) (0)
SDF file containing EPA Comptox Chemistry Dashboard Structures and Mappings to PubChem (2016) (0)
eScience at the Royal Society of Chemistry: Current Initiatives (2013) (0)
How to Build an Online Profile as a Scientist (2013) (0)
ONS Melting Point Model 010 - Predicted vs. Measured (2012) (0)
NMR Chemical Shift Prediction by Atomic Increment Based Algorithms (2013) (0)
Leave One Out N15 Prediction Analysis (2011) (0)
EPA Comptox Chemistry Dashboard "MS-Ready" File of Structures (2017) (0)
Blog to Wikipedia to ChemSpider – Online Collaboration to Create a Wikipedia Article for BMS-906024 (2013) (0)
Intuitive Vs Predicted N15 Spectral Windows (2011) (0)
Royal Society of Chemistry developments to support open drug discovery (2014) (0)
ChemSpider Online - The Vision and Challenges Associated With Building the ChemSpider Resource for Chemists (2013) (0)
ChemValidator – an online service for validating and standardizing chemical structure files (2013) (0)
Biochemical nomenclature support (2011) (0)
The challenges of drawing Vitamin K correctly on public domain databases (2011) (0)
Challenging, cajoling and rewarding the community for their contributions to online chemistry (2013) (0)
ONS Open Melting Point Collection ONSMP029 (2012) (0)
Failed Support in Nomeclature Programs (2011) (0)
Improving online chemistry one structure at a time (2013) (0)
製鋼の際のガス/金属/スラグエマルションの巨視的動力学の計算 (2016) (0)
Mobilizing EPA’s Comptox Chemistry Dashboard Data on Mobile Devices (2017) (0)
Data Enhancing the RSC Archive (2013) (0)
Liquid Handling Processes Impact Computational Modeling in Drug Discovery (2013) (0)
Leading Scientists into Openness (2013) (0)
Serving the medicinal chemistry community with Royal Society of Chemistry cheminformatics platforms (2015) (0)
Utilizing Online Databases for the Purpose of Structure Identification – Approaches Utilizing the ChemSpider Resource (2013) (0)
150 Analog Max Weaver Dye Library Subset (2017) (0)
RSC ChemSpider is the online chemistry database where community contributions count (2013) (0)
Computational Approaches Used With Industry Provided Repurposing Candidates - Uses in Rare and Neglected Diseases (2013) (0)
ChemSPider - the Free Chemistry Database for the Community (2013) (0)
Calculated C13 vs N15 2D NMR plot for strychnine (2011) (0)
Dispensing Processes profoundly Impact biological, computational and statistical analyses (2013) (0)
Data enhancing the Royal Society of Chemistry publication archive (2014) (0)
Delivering Curated Chemistry to the World via Crowdsourced Deposition and Annotation on ChemSpider (2013) (0)
Chemical Database Projects Delivered by RSC eScience (2013) (0)
Chemical Names and Drawing Order (2011) (0)
The Expansive Reach of ChemSpider as a Resource for the Chemistry Community (2013) (0)
Ontology Work at the Royal Society of Chemistry (2014) (0)
Datasets for Programmatic Conversion of Crystal Structures into 3D Printable Files Using Jmol (2016) (0)
Approaches for extraction and digital chromatography of chemical data (2013) (0)
SDF and Excel files of all known polychlorinated biphenyl compounds (2017) (0)
Jmol Script for Programmatic Conversion of Crystal Structures into 3D Printable Files Using Jmol (2016) (0)
Delivering The Benefits of Chemical-Biological Integration in Computational Toxicology at the EPA (2016) (0)
Dispensing Processes Profoundly Impact Biological Assays and Computational and Statistical Analyses (2013) (0)
3D Printable Crystal Structure STL Files Part II (2016) (0)
An Update on Public Tools for Prediction of Endocrine Hazard and Risk (2019) (0)
The US-EPA CompTox Chemicals Dashboard to support Non-Targeted Analysis (2020) (0)
US-EPA Chemicals Dashboard – an integrated data hub supporting exposomics research (2021) (0)
PFAS Toxprints: A Hierarchical Structure-Based Categorization Method for Characterization of Per- and Polyfluoroalkyl Substances (2020) (0)
Accessing information for chemicals in hydraulic fracturing fluids using the US EPA CompTox Chemistry Dashboard (2018) (0)
High-throughput experimental and computational technologies at the National Center for Computational Toxicology (2019) (0)
Applying MBSE 2.0 with Intent Aforethought (2020) (0)
Non-targeted analysis supported by data and cheminformatics delivered via the US EPA CompTox Chemicals Dashboard (2019) (0)
The Living Room (2018) (0)
Structure identification by Mass Spectrometry Non-Targeted Analysis using the US EPA’s CompTox Chemistry Dashboard (2018) (0)
US-EPA Chemicals Dashboard – an integrated data hub for environmental science” (2020) (0)
The ENTACT Story: Using US EPA Resources to Evaluate and Enhance Non-target Workflows (2019) (0)
Utilizing the US-EPA CompTox Chemicals Dashboard to deliver public access to a human volatilome subset of data (2019) (0)
Lessons Learned in Building the CompTox Chemicals Dashboard: Engineering a More Sustainable Web-based Chemical Database (2019) (0)
Delivering an integrated data hub for per- and polyfluoroalkyl (PFAS) chemicals via the US EPA CompTox Chemicals Dashboard (2019) (0)
Accessing Information for Per- & Polyfluoroalkyl Substances using the US EPA CompTox Chemicals Dashboard (2019) (0)
Book Review (2004) (0)
New developments in delivering public access to data from the National Center for Computational Toxicology at the EPA (2018) (0)
What chemicals constitute the Exposome? Accessing Data via the US EPA’s CompTox Chemicals Dashboard (2020) (0)
Our House: Visual and Active Consulting (2018) (0)
Datasets for Programmatic Conversion of Crystal Structures into 3D Printable Files (2016) (0)
The EPA CompTox Chemicals Dashboard: An Integration Hub for Data Supporting Computational Toxicology (2019) (0)
The EPA CompTox Chemicals Dashboard to support structure identification and chemical forensics using mass spectrometry (2019) (0)
EPA’s Research Initiatives on Non-Targeted Analyses of Environmental Chemicals (2020) (0)
Curating and Sharing Structures.ppt (2018) (0)
New Computational Tools from EPA: The CompTox Chemicals Dashboard and Generalized Read Across (2019) (0)
The EPA Online Prediction Physicochemical Prediction Platform to Support Environmental Scientists (2016) (0)
Hosting a Compound Centric Community Resource for Chemistry Data (2012) (0)
US EPA CompTox Chemicals Dashboard Data Integration Hub to Support Environmental Science (2019) (0)
EPA CompTox Dashboard (2018) (0)
The Exposome and the Public:Toxicity and Exposure Models (2020) (0)
The CompTox Chemistry Dashboard: Helping researchers ID unknown contaminants (2021) (0)
PFAS Chemistry: Range, Complexity, Groupings, and the CompTox Chemicals Dashboard (2020) (0)
Citizen Scientists and Their Contributions to Internet Based Chemistry (2009) (0)
Sharing chemical structures with peer-reviewed publications. Are we there yet? (2018) (0)
The U.S. EPA Activities and Information Systems Used for Chemical Exposure Screening, Modelling and Prioritisation and Risk-Based Decision Making: Needs, Challenges and Opportunities for Data Sharing and Interoperability of Tools on Global Scale Including IPCHEM (2018) (0)
Informatics Approaches supporting UVCB Chemicals in the US-EPA CompTox Chemicals Dashboard (2019) (0)
Accessing integrated chemistry and toxicology data via the US-EPA CompTox Chemicals Dashboard (2019) (0)
Investigating Impact Metrics for Performance for the US-EPA National Center for Computational Toxicology (2016) (0)
EPA’s CompTox Chemicals Dashboard, a tool with information on ~900,000 chemicals (2020) (0)
Integrating Eawag, LCSB, MetFrag and CompTox Efforts in ENTACT (2019) (0)
Overview of open resources to support automated structure verification and elucidation (2018) (0)
Crowdsourced Chemistry Why Online Chemistry Data Needs Your Help (2010) (0)
Automated Structure Annotation and Curation for MassBank: Potential and Pitfalls (2018) (0)
Increasing the reach and impact of your publications (2016) (0)
Going for Your First Drive in Toxicology: Using the Comptox Chemicals Dashboard (2019) (0)
CompTox Chemicals Dashboard providing access to experimental and predicted environmental fate and transport data (2019) (0)
Development of a Tool for Systematic Integration of Traditional and New Approach Methods for Prioritizing Chemical Lists (2018) (0)
Non-targeted Screening to Improve Substance Identity for UVCBs (2019) (0)
The Dining Room (2018) (0)
ChemSpider related publications (2018) (0)
US-EPA CompTox Chemicals Dashboard – integrating chemistry and biology data to serve computational toxicology and environmental science (2019) (0)
Development of a Water Solubility Dataset to Establish Best Practices for Curating New Datasets for QSAR Modeling (2020) (0)
The Front Door : Welcome (2018) (0)
Curating Suspect Lists for International Non-target Screening Efforts.ppt (2018) (0)
US-EPA CompTox Chemicals Dashboard as a web-based data resource to help identify contaminants in water (2019) (0)
Public Exposure Information on the CompTox Dashboard (2019) (0)
Introduction to the US EPA CompTox Chemicals Dashboard (2020) (0)
Adding Complex Expert Knowledge into Chemical Database and Transforming Surfactants in Wastewater.ppt (2018) (0)
Using open data, open services, and open source software to deliver the EPA CompTox Chemicals Dashboard (2019) (0)
Does bigger mean better in the world of chemistry databases (2019) (0)
Delivering Web-based Access to Data and Algorithms to Support Computational Toxicology: US-EPA CompTox Chemicals Dashboard (2019) (0)
Non-Targeted Screening of Wastewater for Water Reuse using Mass Spectrometry (2019) (0)
Translating research into practical tools: A case study of GenRA, a new read-across tool (2018) (0)
Using the US EPA’s CompTox Chemistry Dashboard for structure identification and non-targeted analyses (2018) (0)
The Flowchart for ACD Structure Elucidator CASE System (2011) (0)
List of available commercial software programs for nomenclature generation (2011) (0)
US EPA CompTox Chemistry Dashboard as a source of data to fill data gaps for chemical sources of risk (2018) (0)
Review for "Computer Assisted Structure Elucidation (CASE): Current and future perspectives" (2020) (0)
The Front Hall (2018) (0)
Collaborations in Life Science Research Tagxedo (2011) (0)
The US-EPA CompTox Chemicals Dashboard – A Key Player in the Domain of Open Science, Cheminformatics, and Online Databases supporting Non-Targeted Screening (2020) (0)
An Introduction to Structure-based cheminformatics: data clustering & visualization, read across and predictive modeling. Accessing data through the US-EPA CompTox Chemicals Dashboard (2021) (0)
Data Indicating that Trivia Crack answers has Bias (2018) (0)
The CompTox Chemicals Dashboard as An Integration Hub for Chemistry, Biology and Environmental Toxicity Data (2019) (0)
Systematizing Data Gathering for PFAS Toxicity and Property Modeling (2021) (0)
Crafting persistent identifiers and structure-based representations in DSSTox as surrogates for chemical names (2019) (0)
EDSP21 and ToxCast Dashboards To Be Discontinued (2019) (0)
Integrating Cheminformatics and Spectroscopy to Elucidate the Structures of Natural Products (2015) (0)
US EPA CompTox Chemicals Dashboard (2020) (0)
Predicting Chromatography-tandem Mass Spectrometry Amenability to Improve Non-targeted Analysis (2021) (0)
The Benefits of Participation in the Social Web of Science (2015) (0)
EPA CompTox Chemicals Dashboard as a Data Integration Hub for Environmental Chemistry Data (2019) (0)
Applications of the US EPA’s CompTox Chemicals Dashboard to support structure identification and chemical forensics using mass spectrometry (2019) (0)
Goodbye, Keep Going (2019) (0)
US-EPA Comptox Chemicals Dashboard to support mass spectrometry targeted and non-targeted analysis (2019) (0)
OPERA-model for Vapor pressure (2017) (0)
OPERA-model for abiotic degredation in air (2017) (0)
BP: Boiling point prediction from OPERA (OPEn saR App) models (2016) (0)
OPERA-model for organic carbon-sorption coefficient (2017) (0)
Linking in silico MS/MS spectra with chemistry data to improve identification of unknowns (2019) (0)
Development of a CSRML version of the Analog Identification Methodology (AIM) fragments and their evaluation within the Generalised Read-Across (GenRA) approach. (2022) (0)
Predicting molecular initiating events using chemical target annotations and gene expression (2022) (0)
MP: Melting point prediction from OPERA (OPEn saR App) models (2016) (0)
OPERA-model for Octanol-water partition coefficient (2017) (0)
OPERA-model for Melting point (2017) (0)
OPERA-model for Bioconcentration Factor (2017) (0)
OPERA-model for Henry’s Law constant (2017) (0)
OPERA-model for biotransformation rate constant (2017) (0)
BiodegHL: Biodegradation half-life prediction from OPERA (OPEn saR App) models (2016) (0)
OPERA-model for Water solubility (2017) (0)
Curation of a list of chemicals in biosolids from EPA National Sewage Sludge Surveys & Biennial Review Reports (2022) (0)
A New CSRML Structure-Based Fingerprint Method for Profiling and Categorizing Per- and Polyfluoroalkyl Substances (PFAS) (2023) (0)
The 2021 update of the EPA’s adverse outcome pathway database (2021) (0)
The use of new approach methodologies for the environmental risk assessment of food and feed chemicals. (2022) (0)
Demonstrating the Use of Non-targeted Analysis for Identification of Unknown Chemicals in Rapid Response Scenarios. (2023) (0)
Development of a Flame Retardant and an Organohalogen Flame Retardant Chemical Inventory (2022) (0)
Repurposing Quaternary Ammonium Compounds as Potential Treatments for COVID-19 (2020) (0)
Transparency in Modeling through Careful Application of OECD's QSAR/QSPR Principles via a Curated Water Solubility Data Set. (2023) (0)
Standardizing non-targeted analysis reporting to advance exposure science and environmental epidemiology. (2023) (0)
Application of systematic evidence mapping to identify available data on the potential human health hazards of selected market-relevant azo dyes (2023) (0)
50 chemical exposures of concern discovered using wearable passive samplers and gas chromatography high-resolution mass spectrometry in South African children (2021) (0)
Identifying xenobiotic metabolites with in silico prediction tools and LCMS suspect screening analysis (2023) (0)
Integrative exposomic, transcriptomic, epigenomic analyses of human placental samples links understudied chemicals to preeclampsia. (2022) (0)
FluoroMatch: A Comprehensive Software for Non-Targeted PFAS Analysis (2021) (0)
ELIXIR and Toxicology: a community in development [version 1; peer review: 1 approved, 1 approved with reservations] (2022) (0)

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