Brian K. Shoichet

Brian K. Shoichet's AcademicInfluence.com Rankings

Brian K. Shoichet

Chemistry

#1473

World Rank

#2194

Historical Rank

Cheminformatics

World Rank

Historical Rank

Computational Chemistry

#10

World Rank

#10

Historical Rank

Organic Chemistry

#177

World Rank

#225

Historical Rank

chemistry Degrees

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Chemistry

Brian K. Shoichet's Degrees

PhD Chemistry University of California, San Francisco
Bachelors Chemistry University of California, Berkeley

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Brian K. Shoichet'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

A SARS-CoV-2 Protein Interaction Map Reveals Targets for Drug-Repurposing (2020) (3012)
ZINC - A Free Database of Commercially Available Compounds for Virtual Screening (2005) (2845)
Relating protein pharmacology by ligand chemistry (2007) (1502)
Predicting new molecular targets for known drugs (2009) (1424)
Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking (2012) (1390)
Benchmarking sets for molecular docking. (2006) (1179)
Virtual screening of chemical libraries (2004) (1147)
A common mechanism underlying promiscuous inhibitors from virtual and high-throughput screening. (2002) (966)
Automated docking with grid‐based energy evaluation (1992) (834)
Large Scale Prediction and Testing of Drug Activity on Side-Effect Targets (2012) (720)
Structure-based discovery of opioid analgesics with reduced side effects (2016) (671)
The Global Phosphorylation Landscape of SARS-CoV-2 Infection (2020) (651)
A relationship between protein stability and protein function. (1995) (646)
The promise and peril of chemical probes. (2015) (623)
ZINC ? A Free Database of Commercially Available Compounds for Virtual Screening. (2005) (584)
A specific mechanism of nonspecific inhibition. (2003) (551)
Prediction of protein-ligand interactions. Docking and scoring: successes and gaps. (2006) (507)
Rapid behavior—based identification of neuroactive small molecules in the zebrafish (2009) (466)
A SARS-CoV-2-Human Protein-Protein Interaction Map Reveals Drug Targets and Potential Drug-Repurposing (2020) (456)
Comparative host-coronavirus protein interaction networks reveal pan-viral disease mechanisms (2020) (444)
Ultra-large library docking for discovering new chemotypes (2019) (441)
Identification and prediction of promiscuous aggregating inhibitors among known drugs. (2003) (426)
Evolution of an antibiotic resistance enzyme constrained by stability and activity trade-offs. (2002) (418)
Molecular docking using shape descriptors (1992) (402)
Molecular docking and high-throughput screening for novel inhibitors of protein tyrosine phosphatase-1B. (2002) (397)
Lead discovery using molecular docking. (2002) (385)
A detergent-based assay for the detection of promiscuous inhibitors (2006) (366)
A high-throughput screen for aggregation-based inhibition in a large compound library. (2007) (320)
An Aggregation Advisor for Ligand Discovery. (2015) (309)
High-throughput assays for promiscuous inhibitors (2005) (304)
STRUCTURE OF THE D2 DOPAMINE RECEPTOR BOUND TO THE ATYPICAL ANTIPSYCHOTIC DRUG RISPERIDONE (2018) (296)
Structure-based discovery of inhibitors of thymidylate synthase. (1993) (292)
Protein docking and complementarity. (1991) (287)
Structure-Based Molecular Design (1994) (285)
Ligand Discovery from a Dopamine D3 Receptor Homology Model and Crystal Structure (2011) (285)
Crystal Structure of an LSD-Bound Human Serotonin Receptor (2017) (273)
Screening in a spirit haunted world. (2006) (267)
Predicting absolute ligand binding free energies to a simple model site. (2007) (265)
Rapid Context-Dependent Ligand Desolvation in Molecular Docking (2010) (265)
Structure-based drug screening for G-protein-coupled receptors. (2012) (264)
Interpreting steep dose-response curves in early inhibitor discovery. (2006) (260)
Flexible ligand docking using conformational ensembles (1998) (256)
Ligand solvation in molecular docking (1999) (248)
Information decay in molecular docking screens against holo, apo, and modeled conformations of enzymes. (2003) (247)
Structure-based discovery of β2-adrenergic receptor ligands (2009) (243)
Automated Docking Screens: A Feasibility Study (2009) (241)
Structure-based activity prediction for an enzyme of unknown function (2007) (240)
Molecular docking and ligand specificity in fragment-based inhibitor discovery. (2009) (237)
Small-molecule aggregates inhibit amyloid polymerization. (2008) (234)
Structure-Based Discovery of A2A Adenosine Receptor Ligands (2010) (219)
Kinase inhibitors: not just for kinases anymore. (2003) (215)
Structural bases of stability-function tradeoffs in enzymes. (2002) (210)
Matching chemistry and shape in molecular docking. (1993) (207)
Stoichiometry and physical chemistry of promiscuous aggregate-based inhibitors. (2008) (205)
Covalent Docking of Large Libraries for the Discovery of Chemical Probes (2014) (201)
Quantitative and Systems Pharmacology in the Post-genomic Era : New Approaches to Discovering Drugs and Understanding Therapeutic (2011) (199)
Quantifying Biogenic Bias in Screening Libraries (2009) (197)
Quantitative analyses of aggregation, autofluorescence, and reactivity artifacts in a screen for inhibitors of a thiol protease. (2010) (197)
A model binding site for testing scoring functions in molecular docking. (2002) (197)
Docking Screens for Novel Ligands Conferring New Biology. (2016) (194)
Soft docking and multiple receptor conformations in virtual screening. (2004) (194)
In silico design of novel probes for the atypical opioid receptor MRGPRX2 (2016) (191)
An ultrahigh resolution structure of TEM-1 beta-lactamase suggests a role for Glu166 as the general base in acylation. (2002) (190)
Complementarity Between a Docking and a High-Throughput Screen in Discovering New Cruzain Inhibitors† (2010) (189)
Allosteric ligands for the pharmacologically dark receptors GPR68 and GPR65 (2015) (186)
Promiscuous Aggregate-Based Inhibitors Promote Enzyme Unfolding (2009) (186)
Testing a flexible-receptor docking algorithm in a model binding site. (2004) (177)
Stereochemical modeling of disulfide bridges. Criteria for introduction into proteins by site-directed mutagenesis. (1989) (174)
Structure of a Hallucinogen-Activated Gq-Coupled 5-HT2A Serotonin Receptor (2020) (172)
Rescoring docking hit lists for model cavity sites: predictions and experimental testing. (2008) (168)
The Enzyme Function Initiative. (2011) (167)
Docking and chemoinformatic screens for new ligands and targets. (2009) (166)
D4 dopamine receptor high-resolution structures enable the discovery of selective agonists (2017) (161)
Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site. (2009) (159)
Atomic resolution structures of CTX-M beta-lactamases: extended spectrum activities from increased mobility and decreased stability. (2005) (152)
Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase. (2008) (151)
Deconstructing fragment-based inhibitor discovery (2006) (146)
Identifying mechanism-of-action targets for drugs and probes (2012) (145)
Colloidal Aggregation Affects the Efficacy of Anticancer Drugs in Cell Culture (2012) (140)
Structure-based ligand discovery for the protein–protein interface of chemokine receptor CXCR4 (2012) (137)
Structural identification of a hotspot on CFTR for potentiation (2019) (136)
Quantifying the Relationships among Drug Classes (2008) (135)
Hierarchical docking of databases of multiple ligand conformations. (2005) (130)
Molecular Docking Screens Using Comparative Models of Proteins (2009) (124)
Virtual discovery of melatonin receptor ligands to modulate circadian rhythms (2020) (121)
Structure-based approach for binding site identification on AmpC beta-lactamase. (2002) (121)
Structure-inspired design of β-arrestin-biased ligands for aminergic GPCRs (2017) (119)
Ligand Pose and Orientational Sampling in Molecular Docking (2013) (119)
Virtual screening against metalloenzymes for inhibitors and substrates. (2005) (117)
Enhancement of protein stability by the combination of point mutations in T4 lysozyme is additive. (1995) (115)
Exploiting ordered waters in molecular docking. (2008) (115)
Structure-based enhancement of boronic acid-based inhibitors of AmpC beta-lactamase. (1998) (113)
Allosteric inhibition through core disruption. (2004) (113)
Structure-based discovery of prescription drugs that interact with the norepinephrine transporter, NET (2011) (112)
Molecular docking programs successfully predict the binding of a β-lactamase inhibitory protein to TEM-1 β-lactamase (1996) (111)
Chemical Informatics and Target Identification in a Zebrafish Phenotypic Screen (2011) (110)
Drug-induced phospholipidosis confounds drug repurposing for SARS-CoV-2 (2021) (109)
Virtual Screening in Drug Discovery (2005) (108)
Structure, function, and inhibition along the reaction coordinate of CTX-M beta-lactamases. (2005) (108)
Structure-Based Discovery of a Novel, Noncovalent Inhibitor of AmpC β-Lactamase (2002) (107)
Colloidal Drug Formulations Can Explain “Bell-Shaped” Concentration–Response Curves (2014) (106)
The incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery (2014) (105)
Nanomolar inhibitors of AmpC beta-lactamase. (2003) (103)
Structures of ceftazidime and its transition-state analogue in complex with AmpC beta-lactamase: implications for resistance mutations and inhibitor design. (2001) (102)
Conformation Guides Molecular Efficacy in Docking Screens of Activated β-2 Adrenergic G Protein Coupled Receptor (2013) (101)
A practical guide to large-scale docking (2021) (101)
Identification and optimization of inhibitors of Trypanosomal cysteine proteases: cruzain, rhodesain, and TbCatB. (2010) (100)
Structural milestones in the reaction pathway of an amide hydrolase: substrate, acyl, and product complexes of cephalothin with AmpC beta-lactamase. (2002) (100)
Predicting substrates by docking high-energy intermediates to enzyme structures. (2006) (99)
Three-dimensional structure of AmpC beta-lactamase from Escherichia coli bound to a transition-state analogue: possible implications for the oxyanion hypothesis and for inhibitor design. (1998) (98)
Docking for fragment inhibitors of AmpC β-lactamase (2009) (96)
Prediction of Protein—Ligand Interactions. Docking and Scoring: Successes and Gaps (2006) (96)
Decoys for docking. (2005) (93)
A Pharmacological Organization of G Protein-coupled Receptors (2012) (91)
The Chemical Basis of Pharmacology (2010) (89)
Structure-based discovery and in-parallel optimization of novel competitive inhibitors of thymidylate synthase. (1999) (88)
Crystal Structures of Substrate and Inhibitor Complexes with AmpC β-Lactamase: Possible Implications for Substrate-Assisted Catalysis (2000) (87)
Structure-based Inhibitor Discovery against Adenylyl Cyclase Toxins from Pathogenic Bacteria That Cause Anthrax and Whooping Cough* (2003) (87)
Colloidal Aggregation Causes Inhibition of G Protein-Coupled Receptors (2013) (87)
Functional annotation and three-dimensional structure of Dr0930 from Deinococcus radiodurans, a close relative of phosphotriesterase in the amidohydrolase superfamily. (2009) (85)
The deacylation mechanism of AmpC beta-lactamase at ultrahigh resolution. (2006) (79)
Structure-based Discovery of Antagonists of Nuclear Receptor LRH-1* (2013) (78)
The Structural Bases of Antibiotic Resistance in the Clinically Derived Mutant β-Lactamases TEM-30, TEM-32, and TEM-34* (2002) (75)
Colloid Formation by Drugs in Simulated Intestinal Fluid (2010) (74)
The complexed structure and antimicrobial activity of a non‐β‐lactam inhibitor of AmpC β‐lactamase (2008) (74)
Discovery of new GPCR ligands to illuminate new biology. (2017) (73)
Divergent modes of enzyme inhibition in a homologous structure-activity series. (2009) (73)
Comparing the thermodynamic stabilities of a related thermophilic and mesophilic enzyme. (1999) (72)
Structural bases for stability-function tradeoffs in antibiotic resistance. (2010) (72)
Structural aspects for evolution of beta-lactamases from penicillin-binding proteins. (2003) (69)
Structural consequences of the inhibitor-resistant Ser130Gly substitution in TEM beta-lactamase. (2005) (68)
Synergy and antagonism of promiscuous inhibition in multiple-compound mixtures. (2006) (66)
Statistical Potential for Modeling and Ranking of Protein-Ligand Interactions (2011) (65)
Crystal structures of penicillin-binding protein 6 from Escherichia coli. (2009) (65)
Structural Basis for Imipenem Inhibition of Class C β-Lactamases (2002) (65)
The Presynaptic Component of the Serotonergic System is Required for Clozapine's Efficacy (2011) (64)
Energetic, structural, and antimicrobial analyses of beta-lactam side chain recognition by beta-lactamases. (2001) (64)
Structure-based optimization of cephalothin-analogue boronic acids as beta-lactamase inhibitors. (2008) (63)
Stability and equilibria of promiscuous aggregates in high protein milieus. (2007) (63)
Muscarinic Receptors as Model Targets and Antitargets for Structure-Based Ligand Discovery (2013) (62)
Protein–protein docking with multiple residue conformations and residue substitutions (2002) (62)
Fragment-guided design of subnanomolar β-lactamase inhibitors active in vivo (2012) (62)
Design, synthesis, crystal structures, and antimicrobial activity of sulfonamide boronic acids as β-lactamase inhibitors. (2010) (61)
The Recognition of Identical Ligands by Unrelated Proteins. (2015) (61)
Actin Is Required for IFT Regulation in Chlamydomonas reinhardtii (2014) (60)
The Acylation Mechanism of CTX-M β-Lactamase at 0.88 Å Resolution (2007) (58)
Structure-Based Optimization of a Non-β-lactam Lead Results in Inhibitors That Do Not Up-Regulate β-Lactamase Expression in Cell Culture (2005) (58)
Probing molecular docking in a charged model binding site. (2006) (58)
Structure, function and pharmacology of human itch GPCRs (2021) (56)
Colloidal aggregation: from screening nuisance to formulation nuance. (2018) (56)
Structures of the σ2 receptor enable docking for bioactive ligand discovery (2021) (55)
Structure and Dynamics of CTX-M Enzymes Reveal Insights into Substrate Accommodation by Extended-spectrum β-Lactamases (2008) (55)
Colloidal aggregation and the in vitro activity of traditional Chinese medicines. (2015) (54)
Resolution of chiral phosphate, phosphonate, and phosphinate esters by an enantioselective enzyme library. (2006) (53)
Testing inhomogeneous solvation theory in structure-based ligand discovery (2017) (53)
Structure-based discovery of a novel, noncovalent inhibitor of AmpC beta-lactamase. (2002) (52)
Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking (2021) (52)
Engineering a model protein cavity to catalyze the Kemp elimination (2012) (52)
Structure-guided development of selective M3 muscarinic acetylcholine receptor antagonists (2018) (51)
One Crystal, Two Temperatures: Cryocooling Penalties Alter Ligand Binding to Transient Protein Sites (2015) (51)
Docking molecules by families to increase the diversity of hits in database screens: Computational strategy and experimental evaluation (2001) (51)
Blind prediction of charged ligand binding affinities in a model binding site. (2013) (51)
Noncovalent interaction energies in covalent complexes: TEM‐1 β‐lactamase and β‐lactams (2002) (51)
Genetic and structural characterization of an L201P global suppressor substitution in TEM-1 beta-lactamase. (2008) (50)
Predicting the structure of protein complexes: a step in the right direction. (1996) (50)
Increasing Chemical Space Coverage by Combining Empirical and Computational Fragment Screens (2014) (49)
Structure-based design of inhibitors specific for bacterial thymidylate synthase. (1999) (46)
Structure-based discovery of selective positive allosteric modulators of antagonists for the M2 muscarinic acetylcholine receptor (2018) (46)
The activities of drug inactive ingredients on biological targets (2020) (45)
Hydrogen Bonding of 1,2-Azaborines in the Binding Cavity of T4 Lysozyme Mutants: Structures and Thermodynamics. (2016) (45)
A SARS-CoV-2 protein interaction map reveals targets for drug repurposing (2020) (43)
Stability for function trade-offs in the enolase superfamily "catalytic module". (2007) (43)
A chemical screen identifies class a g-protein coupled receptors as regulators of cilia. (2012) (43)
Targeting Class A and C Serine β-Lactamases with a Broad-Spectrum Boronic Acid Derivative (2014) (42)
Molecular docking programs successfully predict the binding of a beta-lactamase inhibitory protein to TEM-1 beta-lactamase. (1996) (42)
Recognition and Resistance in TEM β-Lactamase† (2003) (42)
Discovery of Lysine-Targeted eIF4E Inhibitors through Covalent Docking. (2019) (40)
Here Be Dragons: Docking and Screening in an Uncharted Region of Chemical Space (2005) (40)
Molecular Docking and High-Throughput Screening for Novel Inhibitors of Protein Tyrosine Phosphatase-1 B (40)
Structural study of phenyl boronic acid derivatives as AmpC beta-lactamase inhibitors. (2010) (40)
Docking and Linking of Fragments To Discover Jumonji Histone Demethylase Inhibitors. (2016) (40)
Optimizing cell permeation of an antibiotic resistance inhibitor for improved efficacy. (2007) (39)
Prediction and evaluation of protein farnesyltransferase inhibition by commercial drugs. (2010) (39)
Homologous ligands accommodated by discrete conformations of a buried cavity (2015) (39)
Efficient Exploration of Chemical Space with Docking and Deep Learning. (2021) (38)
An extended-spectrum AmpC-type beta-lactamase obtained by in vitro antibiotic selection. (1998) (38)
Re‐examining the role of Lys67 in class C β‐lactamase catalysis (2009) (38)
Structure-based design and in-parallel synthesis of inhibitors of AmpC β-lactamase (2001) (37)
Inhibition of AmpC beta-lactamase through a destabilizing interaction in the active site. (2001) (36)
Activity-Independent Discovery of Secondary Metabolites Using Chemical Elicitation and Cheminformatic Inference. (2015) (35)
Stable Colloidal Drug Aggregates Catch and Release Active Enzymes. (2016) (35)
The hunt for 8-oxoguanine deaminase. (2010) (34)
Prediction and validation of enzyme and transporter off-targets for metformin (2015) (34)
Reverse translation of adverse event reports paves the way for de-risking preclinical off-targets (2017) (33)
O-aryloxycarbonyl hydroxamates: new beta-lactamase inhibitors that cross-link the active site. (2007) (32)
Assignment of pterin deaminase activity to an enzyme of unknown function guided by homology modeling and docking. (2013) (32)
An allosteric modulator binds to a conformational hub in the β2 adrenergic receptor (2020) (32)
Fragment Binding to the Nsp3 Macrodomain of SARS-CoV-2 Identified Through Crystallographic Screening and Computational Docking (2020) (31)
Property-Unmatched Decoys in Docking Benchmarks (2021) (31)
ChemInform Abstract: Quantifying the Relationships among Drug Classes. (2008) (30)
Virtual Screening for UDP-Galactopyranose Mutase Ligands Identifies a New Class of Antimycobacterial Agents. (2015) (30)
Functional analyses of AmpC β‐lactamase through differential stability (1999) (29)
Enzymatic deamination of the epigenetic base N-6-methyladenine. (2011) (27)
GAIN domain–mediated cleavage is required for activation of G protein–coupled receptor 56 (GPR56) by its natural ligands and a small-molecule agonist (2019) (27)
Large-scale identification and analysis of suppressive drug interactions. (2014) (27)
Bespoke library docking for 5-HT2A receptor agonists with antidepressant activity (2022) (27)
Selectivity Challenges in Docking Screens for GPCR Targets and Antitargets (2018) (27)
Using steric hindrance to design new inhibitors of class C beta-lactamases. (2002) (25)
Drug discovery: nature's pieces. (2013) (25)
Bacterial metabolism rescues the inhibition of intestinal drug absorption by food and drug additives (2019) (25)
A Survey of Antiprion Compounds Reveals the Prevalence of Non-PrP Molecular Targets* (2011) (25)
A Molecular Docking Strategy Identifies Eosin B as a Non-active Site Inhibitor of Protozoal Bifunctional Thymidylate Synthase-Dihydrofolate Reductase* (2003) (24)
Structure and dynamics of CTX-M enzymes reveal insights into substrate accommodation by extended-spectrum beta-lactamases. (2008) (24)
In Vitro and In Vivo Characterization of the Alkaloid Nuciferine (2016) (24)
Small-Molecule Allosteric Modulators of the Protein Kinase PDK1 from Structure-Based Docking. (2015) (23)
Prediction of enzymatic pathways by integrative pathway mapping (2018) (23)
Structure, Function, and Inhibition along the Reaction Coordinate of CTX-M β-Lactamases (2007) (22)
Interaction energies between β‐lactam antibiotics and E. coli penicillin‐binding protein 5 by reversible thermal denaturation (2001) (22)
Covalent Docking Predicts Substrates for Haloalkanoate Dehalogenase Superfamily Phosphatases (2014) (21)
Internal Structure and Preferential Protein Binding of Colloidal Aggregates. (2017) (21)
Structure-Based Design and Discovery of New M2 Receptor Agonists. (2017) (21)
The acylation mechanism of CTX-M beta-lactamase at 0.88 a resolution. (2007) (20)
A New Spin on Antibody-Drug Conjugates: Trastuzumab-Fulvestrant Colloidal Drug Aggregates Target HER2-Positive Cells. (2017) (19)
Roles for Ordered and Bulk Solvent in Ligand Recognition and Docking in Two Related Cavities (2013) (19)
Colloidal Drug Aggregate Stability in High Serum Conditions and Pharmacokinetic Consequence. (2019) (19)
Nanomolar Inhibitors of AmpC â-Lactamase (19)
Prediction of Substrates for Glutathione Transferases by Covalent Docking (2014) (19)
Recognition and resistance in TEM beta-lactamase. (2003) (19)
Identification of Novel Smoothened Ligands Using Structure-Based Docking (2016) (18)
Noncovalent interaction energies in covalent complexes: TEM-1 beta-lactamase and beta-lactams. (2002) (18)
Structure-based optimization of a non-beta-lactam lead results in inhibitors that do not up-regulate beta-lactamase expression in cell culture. (2005) (18)
Structural basis for imipenem inhibition of class C beta-lactamases. (2010) (18)
Substrate Deconstruction and the Nonadditivity of Enzyme Recognition (2014) (18)
Structure, mechanism, and substrate profile for Sco3058: the closest bacterial homologue to human renal dipeptidase . (2010) (18)
Structure-guided discovery of new deaminase enzymes. (2013) (18)
Advances in Computational Medicinal Chemistry: A Reflection on the Evolution of the Field and Perspective Going Forward. (2016) (17)
Design, Synthesis, and Biological Evaluation of Novel Tetrahydroprotoberberine Derivatives (THPBs) as Selective α1A-Adrenoceptor Antagonists. (2016) (17)
Chemical informatics uncovers a new role for moexipril as a novel inhibitor of cAMP phosphodiesterase-4 (PDE4) (2013) (17)
Structure-based function discovery of an enzyme for the hydrolysis of phosphorylated sugar lactones. (2012) (17)
Thermodynamic cycle analysis and inhibitor design against beta-lactamase. (2003) (16)
In Silico Molecular Comparisons of C. elegans and Mammalian Pharmacology Identify Distinct Targets That Regulate Feeding (2013) (16)
Structure-based discovery of nonopioid analgesics acting through the α2A-adrenergic receptor (2022) (16)
Genetic and structural characterization of an L201P global suppressor substitution in TEM-1 β -lactamase (2008) (16)
Interactions of Oral Molecular Excipients with Breast Cancer Resistance Protein, BCRP. (2020) (15)
Ligand Strain Energy in Large Library Docking (2021) (15)
Ligand Similarity Complements Sequence, Physical Interaction, and Co-Expression for Gene Function Prediction (2016) (15)
Leveraging Colloidal Aggregation for Drug-Rich Nanoparticle Formulations. (2017) (13)
Functional annotation and three-dimensional structure of an incorrectly annotated dihydroorotase from cog3964 in the amidohydrolase superfamily. (2013) (12)
A Molecular Basis for Innovation in Drug Excipients (2017) (12)
Protein stability effects in aggregate-based enzyme inhibition. (2019) (12)
Functional analyses of AmpC beta-lactamase through differential stability. (1999) (12)
Deamination of 6-aminodeoxyfutalosine in menaquinone biosynthesis by distantly related enzymes. (2013) (11)
No free energy lunch (2007) (11)
Far away from the lamppost (2018) (10)
Erratum: Structural milestones in the reaction pathway of an amide-hydrolase: Substrate, acyl, and product complexes of cephalothin with AmpC β-lactamase (Structure (March 2002) 10 (413-424)) (2002) (10)
The Impact of Introducing a Histidine into an Apolar Cavity Site on Docking and Ligand Recognition (2013) (10)
Structure-based design and in-parallel synthesis of inhibitors of AmpC beta-lactamase. (2001) (10)
Structural identification of a hotspot on CFTR for potentiation. (2019) (10)
Computational biology and high performance computing (1999) (10)
Voices of chemical biology. (2015) (9)
Drug discovery: follow your lead. (2014) (8)
Functional Annotation and Structural Characterization of a Novel Lactonase Hydrolyzing d-Xylono-1,4-lactone-5-phosphate and l-Arabino-1,4-lactone-5-phosphate (2014) (8)
Phospholipidosis is a shared mechanism underlying the in vitro antiviral activity of many repurposed drugs against SARS-CoV-2 (2021) (8)
Modeling the expansion of virtual screening libraries. (2023) (8)
Energy penalties enhance flexible receptor docking in a model cavity (2021) (8)
Differential roles of extracellular Histidine residues of GPR68 for proton-sensing and allosteric modulation by divalent metal ions. (2020) (7)
Colloidal Aggregators in Biochemical SARS-CoV-2 Repurposing Screens. (2021) (6)
Docking and Drug Discovery (2002) (6)
Structure-Based Design of a Chemical Probe Set for the 5-HT5A Serotonin Receptor. (2022) (6)
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2 (2023) (6)
The promise and peril of chemical probes (vol 11, pg 536, 2015) (2015) (6)
Colloidal aggregators in biochemical SARS-CoV-2 repurposing screens (2021) (6)
Triggered Release Enhances the Cytotoxicity of Stable Colloidal Drug Aggregates. (2019) (5)
Inactive and active state structures template selective tools for the human 5-HT5A receptor (2022) (5)
Corrigendum: The promise and peril of chemical probes. (2015) (5)
Crystal structures of the σ2 receptor template large-library docking for selective chemotypes active in vivo (2021) (5)
The Recognition of Unrelated Ligands by Identical Proteins. (2018) (5)
Erratum: The promise and peril of chemical probes (Nature Chemical Biology (2015) 11 (536-541)) (2015) (4)
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 Macrodomain of SARS-CoV-2 (2022) (4)
Isolation and characterization of multiple-methionine mutants of T4 lysozyme with simplified cores (1997) (4)
A Crowding Barrier to Protein Inhibition in Colloidal Aggregates. (2021) (4)
Structure-based design of a chemical probe set for the 5-HT5A serotonin receptor (2021) (4)
Ligand recognition and allosteric modulation of the human MRGPRX1 receptor (2022) (4)
Profiling the diversity of agonist-selective effects on the proximal proteome environment of G protein-coupled receptors (2022) (3)
Identification of a conserved drug binding pocket in TMEM16 proteins (2022) (3)
Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors (2022) (2)
Functional Annotation and Three-Dimensional Structure of an Incorrectly Annotated Dihydroorotase from cog 3964 in the Amidohydrolase Superfamily Argentina (2012) (2)
Fluorogenic reporter enables identification of compounds that inhibit SARS-CoV-2 (2023) (2)
Reversible and non-covalent benzimidazole-based in vivo lead for Chagas disease (2013) (2)
The Importance of Reverse Translation for Preclinical Off-Target Mitigation: Quantification and Mitigation of Biases in the FDA Adverse Event Reporting System (2017) (2)
Computational Methods for Medicinal Chemistry (2015) (2)
Structure-based discovery of conformationally selective inhibitors of the serotonin transporter (2022) (2)
Structure-based inhibitor optimization for the Nsp3 Macrodomain of SARS-CoV-2. (2022) (2)
Partial restoration of activity to Lactobacillus casei thymidylate synthase following inactivation by domain deletion. (1994) (2)
Structure-based design and solid phase synthesis of novel AmpC b-lactamase inhibitors (2001) (1)
Erratum: Covalent docking of large libraries for the discovery of chemical probes. (2015) (1)
Inhibitor Design from Known Structures (1990) (1)
Design , Synthesis , and Biological Evaluation of Novel Tetrahydroprotoberberine Derivatives ( THPBs ) as Selective α 1 A-Adrenoceptor Antagonists (2016) (1)
Crystal Structure Of AmpC beta-Lactamase From E. Coli In Complex With Amoxicillin (2002) (1)
The Powers and Perils of Post-Marketing Data Analysis: Quantification and Mitigation of Biases in the FDA Adverse Event Reporting System (2016) (1)
Structure, function and pharmacology of human itch GPCRs (2021) (1)
CRYSTAL STRUCTURE OF THE E.COLI AMPC BETA-LACTAMASE MUTANT Q120L/Y150E COVALENTLY ACYLATED WITH THE INHIBITORY BETA-LACTAM, CLOXACILLIN (2000) (1)
Author response: Reverse translation of adverse event reports paves the way for de-risking preclinical off-targets (2017) (1)
Crystal structure of the LSD-bound 5-HT2B receptor (2017) (1)
Sulfonamide Boronic Acid Inhibitors of AmpC b-lactamase to Reverse Bacterial Resistance to b-lactam Antibiotics. (1999) (1)
Crystal Structure of the E. Coli AMPC Beta-Lactamase Mutant Q120L/Y150E Covalently Acylated with the Substrate Beta-Lactam LORACARBEF (2000) (1)
Structure-based discovery of a new class of enzyme inhibitors (1996) (1)
Crystal structure of Penicillin-Binding Protein 6 (PBP6) from E. coli in apo state (2009) (1)
Structure-Based Design and Discovery of New M 2 Receptor Agonists (2017) (1)
Drug building blocks and libraries at risk in Ukraine. (2022) (0)
T4 lysozyme mutant L99A in complex with 4-(3-phenylpropyl)aniline (2021) (0)
Structure-based design and combinatorial optimization of novel thymidylate synthase inhibitors (1997) (0)
4,5,6,7-tetrahydroindole in complex with T4 lysozyme L99A/M102Q (2009) (0)
2-methylphenol in complex with T4 lysozyme L99A/M102Q (2009) (0)
T4 Lysozyme Cavity Mutant L99A/M102Q Bound With 2-Propyl-Aniline (2004) (0)
CTX-M-9 class A beta-lactamase complexed with compound 3 (G30) (2009) (0)
X-ray crystallographic structure of CTX-M-9 beta-lactamase complexed with nafcinin-like boronic acid inhibitor (2005) (0)
Publisher Correction: A practical guide to large-scale docking (2021) (0)
T4 Lysozyme L99A with sec-Butylbenzene Bound (2015) (0)
N-phenylglycinonitrile in complex with T4 lysozyme L99A/M102Q (2008) (0)
CTX-M-14 Class A Beta-Lactamase Apo Crystal Structure at 0.79 Angstrom Resolution (2007) (0)
T4 Lysozyme L99A with Ethylbenzene Bound (2015) (0)
Structure-Based Discovery of a Novel , Noncovalent Inhibitor of AmpC-Lactamase tors (2002) (0)
Ultra-large library docking for discovering new chemotypes (2019) (0)
Developing New beta-Lactamase Inhibitors Through Structure-Based Design and Pharmacokinetic Improvement (2003) (0)
T4 Lysozyme L99A/M102H with Isoxazole Bound (2012) (0)
T4 Lysozyme L99A/M102H with 2-bromo-5-hydroxybenzaldehyde bound (2013) (0)
Crystal structure of AmpC beta-lactamase in complex with fragment 16 ((1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid) (2014) (0)
Crystal structure of cruzain covalently bound to a purine nitrile (2009) (0)
Crystal structure of AmpC beta-lactamase in complex with a small chloromethyl sulfonamide boronic acid inhibitor (2012) (0)
X-ray Crystal Structure of AmpC S64G Mutant beta-Lactamase in Complex with Substrate and Product Forms of Cephalothin (2002) (0)
Structure of N289A mutant of AmpC in complex with SM2, carboxyphenylglycylboronic acid bearing the cephalothin R1 side chain (2004) (0)
AmpC beta-lactamase in complex with 3-(4-carboxy-2-hydroxy-phenylsulfamoyl)-thiophene-2-carboxylic acid (2005) (0)
AmpC beta-lactamase N289A mutant in complex with a boronic acid deacylation transition state analog compound SM3 (2006) (0)
X-ray crystal structure of the extended-spectrum AmpC E219K mutant beta-lactamase complexed with benzo(b)thiophene-2-boronic acid (BZB) at 1.63 Angstrom resolution (2010) (0)
T4 Lysozyme L99A/M102H with 2-Mercaptoethanol Bound (2012) (0)
T4 Lysozyme L99A/M102Q with Benzene Bound (2016) (0)
Crystal structure of AmpC beta-lactamase in complex with fragment 13 ((2R,6R)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid) (2014) (0)
Testing excipients for possible adverse reactions (2018) (0)
4-(methylthio)nitrobenzene in complex with T4 lysozyme L99A (2008) (0)
CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE FROM E. COLI COMPLEXED WITH NON-BETA-LACTAMASE INHIBITOR (2, 3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PHENYLBORONIC ACID) (2001) (0)
T4 Lysozyme L99A/M102H with 3-trifluoromethyl-5-methyl pyrazole bound (2013) (0)
Structure-based discovery of cannabinoid-1 receptor agonists with reduced side effects (2023) (0)
T4 lysozyme mutant L99A in complex with 1-fluoranyl-4-iodanyl-benzene (2021) (0)
T4 lysozyme mutant L99A in complex with 2-butylthiophene (2021) (0)
Virtual discovery of melatonin receptor ligands to modulate circadian rhythms (2020) (0)
1-methylpyrrole in complex with T4 Lysozyme L99A (2007) (0)
1,2-dichlorobenzene in complex with T4 Lysozyme L99A (2007) (0)
CRYSTAL STRUCTURE OF N132A MUTANT OF TEM-1 BETA-LACTAMASE IN COMPLEX WITH A N-FORMIMIDOYL-THIENAMYCINE (2002) (0)
Faculty Opinions recommendation of Novel enzyme activities and functional plasticity revealed by recombining highly homologous enzymes. (2001) (0)
T4 Lysozyme L99A/M102H with benzene bound (2013) (0)
Crystal Structure of the complex between M182T mutant of TEM-1 and a boronic acid inhibitor (105) (2003) (0)
2-methoxyphenol in complex with T4 lysozyme L99A/M102Q (2009) (0)
Inside Cover: One Crystal, Two Temperatures: Cryocooling Penalties Alter Ligand Binding to Transient Protein Sites (ChemBioChem 11/2015) (2015) (0)
n-methylbenzylamine in complex with Cytochrome C Peroxidase W191G (2008) (0)
4-chloro-1h-pyrazole in complex with T4 lysozyme L99A/M102Q (2009) (0)
T4 Lysozyme L99A/M102H with Nitrobenzene Bound (2012) (0)
Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 2-Amino-5-methylthiazole (2013) (0)
Nitrosobenzene in complex with T4 lysozyme L99A/M102Q (2009) (0)
AmpC K67R mutant complexed with benzo(b)thiophene-2-boronic acid (bzb) (2009) (0)
T4 Lysozyme Mutant L99A/M102Q Bound by Phenol (2002) (0)
CTX-M-9 class A beta-lactamase complexed with compound 11 (1CE) (2009) (0)
Cytochrome c peroxidase (CCP) in complex with 2-amino-5-picoline (2006) (0)
cytochrome c peroxidase in complex with 2-iminopiperidine (2006) (0)
Crystallographic studies of novel inhibitors of β-lactamases (2005) (0)
Chapter 13:Shadows on Screens (2007) (0)
T4 Lysozyme L99A with Toluene Bound (2015) (0)
AMPC BETA-LACTAMASE FROM E. COLI COMPLEXED WITH INHIBITOR, BENZO(B)THIOPHENE-2-BORONIC ACID (BZB) (1999) (0)
X-ray crystal structure of the extended-spectrum AmpC Y221G mutant beta-lactamase in complex with cefotaxime at 2.3 Angstrom resolution (2010) (0)
Crystal structure of TEM-30 beta-Lactamase at 2.0 Angstrom (2002) (0)
Docking a bespoke ultra-large tetrahydropyridine library identifies 5-HT2A receptor agonists conferring new biology (2022) (0)
Crystal Structure of the complex between Q120L/Y150E mutant of AmpC and a beta-lactam inhibitor (MXG) (2003) (0)
Most Downloaded x-ray structure (1xgj) from Protein Data Bank between 07/2007-08/2008 (2008) (0)
In vivo Efficacy of Novel Type Preferring MT1 Melatonin Receptor Inverse Agonists in C3H/HeN Mouse Models of Chronobiological Behavior (2020) (0)
AmpC beta-lactamase in complex with [1-(3-chlorophenyl)-1H-pyrazol-4-yl] boronic acid (2014) (0)
Intestinal Diamine Oxidase: A Potential New Target For Metformin.: pi-44 (2013) (0)
cytochrome c peroxidase in complex with phenol (2006) (0)
A United States Patent ( 19 ) 11 Patent Number : 5 , 866 , 343 (2017) (0)
Structure-based discovery of inhibitors of the SARS-CoV-2 Nsp14 N7-methyltransferase (2023) (0)
Crystal structure of AmpC beta-lactamase in complex with covalently bound N-formyl 7-aminocephalosporanic acid (2014) (0)
(r)(+)-3-chloro-1-phenyl-1-propanol in complex with T4 lysozyme L99A/M102Q (2008) (0)
Cytochrome C Peroxidase W191G in complex with 2-imino-4-methylpiperdine (2008) (0)
Backwards and Forwards with Molecular and Classical Pharmacology (2013) (0)
Structure‐based discovery of new chemotypes conferring new biology (2017) (0)
X-ray crystal structure of AmpC WT beta-lactamase in complex with covalently bound imipenem (2002) (0)
T4 lysozyme mutant L99A in complex with 1-fluoranylnaphthalene (2021) (0)
3-Aminophenylboronic acid derivative inhibitors of beta-lactamases, their preparation, and their therapeutic use. (2000) (0)
Crystal structure of AmpC beta-lactamase in complex with fragment 60 (2-[(propylsulfonyl)amino]benzoic acid) (2014) (0)
Crystal structure of AmpC beta-lactamase in complex with a 2-trifluoromethyl-4-tetrazolyl benzene sulfonamide boronic acid inhibitor (2012) (0)
Phenylboronic acid derivative inhibitors of beta-lactamases, their preparation, pharmaceutical compositions, and therapeutic use. (2000) (0)
CRYSTAL STRUCTURE OF THE E. COLI AMPC BETA-LACTAMASE MUTANT N152A COVALENTLY ACYLATED WITH THE INHIBITORY BETA-LACTAM, MOXALACTAM (2001) (0)
CTX-M-9 class A beta-lactamase complexed with compound 4 (GF1) (2009) (0)
AmpC beta-lactamase in complex with 2-acetamidothiophene-3-carboxylic acid (2006) (0)
T4 Lysozyme L99A/M102H with 4-Nitrophenol Bound (2012) (0)
Crystal structure of AmpC beta-lactamase in complex with fragment 5 (N-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}glycine) (2014) (0)
Cytochrome c peroxidase (CCP) in complex with 2,4-diaminopyrimidine (2006) (0)
T4 Lysozyme L99A/M102H with phenol bound (2013) (0)
Crystal structure of human JMJD2A in complex with compound 14a (2016) (0)
AmpC beta-lactamase in complex with [1-(6-chloropyrimidin-4-yl)-1H-pyrazol-4-yl] boronic acid (2014) (0)
Benzylacetate in complex with T4 lysozyme L99A/M102Q (2009) (0)
Crystal structure of AmpC beta-lactamase in complex with fragment 48 (3-(cyclopropylsulfamoyl)thiophene-2-carboxylic acid) (2014) (0)
X-ray crystal structure of AmpC beta-lactamase from E. coli in complex with the inhibitor 4,4'-biphenyldiboronic acid (2002) (0)
AmpC beta-lactamase in complex with 3-(3-nitro-phenylsulfamoyl)-thiophene-2-carboxylic acid (2005) (0)
T4 Lysozyme L99A/M102H with 2-amino-5-chlorothiazole bound (2013) (0)
CTX-M-9 class A beta-lactamase complexed with compound 6 (3G3) (2009) (0)
3-methylbenzylazide in complex with T4 L99A/M102Q (2008) (0)
(Z)-Thiophene-2-carboxaldoxime in complex with T4 lysozyme L99A/M102Q (2009) (0)
Cytochrome C Peroxidase W191G in complex 3-methoxypyridine (2008) (0)
2-ethoxyphenol in complex with T4 lysozyme L99A (2008) (0)
beta-chlorophenetole in complex with T4 lysozyme L99A (2008) (0)
Virtual Screening of Histone Lysine Demethylase(JMJD2) identifies new inhibitors (2014) (0)
Crystal structure of the E190A mutant of o-succinylbenzoate synthase from Escherichia coli (2007) (0)
AmpC Beta-lactamase in complex with (1R)-1-(2-Thiophen-2-yl-acetylamino)-1-(3-(2-carboxyvinyl)-phenyl) methylboronic acid (2007) (0)
Crystal Structure of AmpC beta-lactamase from E. coli in Complex with Ceftazidime (2001) (0)
CTX-M-9 class A beta-lactamase complexed with compound 12 (F13) (2009) (0)
Crystal structure of TEM-64 beta-lactamase in complex with a boronic acid inhibitor (105) (2002) (0)
T4 Lysozyme Mutant L99A/M102Q (2002) (0)
AmpC beta-lacamase with bound covalent oxadiazole inhibitor (2008) (0)
Complex of ivacaftor with cystic fibrosis transmembrane conductance regulator (CFTR) (2019) (0)
Cytochrome c peroxidase (CCP) in complex with benzylamine (2006) (0)
Structure-based design and in parallel synthesis of boronic acid inhibitors of AmpC beta-lactamase (2002) (0)
X-ray crystal structure of AmpC beta-lactamase from E. coli in complex with the inhibitor 4-(carboxyvin-2-yl)phenylboronic acid (2002) (0)
Crystal structure of the protein TM0936 from Thermotoga maritima complexed with ZN and S-inosylhomocysteine (2007) (0)
T4 Lysozyme L99A/M102Q with 1-Hydro-2-ethyl-1,2-azaborine Bound (2016) (0)
2-(n-propylthio)ethanol in complex with T4 lysozyme L99A/M102Q (2008) (0)
T4 Lysozyme L99A/M102H with 2-(pyrazolo-1-yl) ethanol bound (2013) (0)
Crystal structure of TEM-32 beta-Lactamase at 1.6 Angstrom (2002) (0)
X-ray crystallographic structure of CTX-M-9 beta-lactamase covalently linked to cefoxitin (2005) (0)
5-chloro-2-methylphenol in complex with T4 lysozyme L99A/M102Q (2009) (0)
cytochrome c peroxidase in complex with thiopheneamidine (2006) (0)
T4 Lysozyme L99A/M102Q with 1,2-Dihydro-1,2-azaborine Bound (2016) (0)
Cytochrome C Peroxidase W191G in complex with 2,4,5-trimethyl-3-oxazoline (2008) (0)
T4 lysozyme mutant L99A/M102Q bound by 3-chlorophenol (2002) (0)
An automated virtual screening system for identification of novel therapeutics. (2004) (0)
Cytochrome C Peroxidase in complex with (1-methyl-1h-pyrrol-2-yl)-methylamine (2008) (0)
Cruzain in complex with a non-covalent ligand (2010) (0)
Prediction and validation of enzyme and transporter off-targets for metformin (2015) (0)
Cytochrome C Peroxidase W191G in complex with pyrimidine-2,4,6-triamine. (2008) (0)
Structure of the human D4 Dopamine receptor in complex with Nemonapride (2017) (0)
Synthetic Ionizable Colloidal Drug Aggregates Enable Endosomal Disruption (2023) (0)
AmpC K67R mutant apo structure (2009) (0)
Crystal structure of AmpC beta-lactamase in complex with the product form of (6R,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (2014) (0)
Thieno[3,2-b]thiophene in complex with T4 lysozyme L99A/M102Q (2009) (0)
AMPC BETA-LACTAMASE FROM E. COLI COMPLEXED WITH INHIBITOR CEPHALOTHINBORONIC ACID (2001) (0)
Faculty Opinions recommendation of Predicting evolution by in vitro evolution requires determining evolutionary pathways. (2002) (0)
Cytochrome c peroxidase (CCP) in complex with 2-amino-4-picoline (2006) (0)
T4 Lysozyme L99A/M102H with 1-phenyl-2-propyn-1-ol bound (2013) (0)
T4 Lysozyme L99A with Benzene Bound (2015) (0)
X-ray crystal structure of the extended-spectrum AmpC T70I mutant beta-lactamase with and without benzo(b)thiophene-2-boronic acid bound at 2.14 Angstrom resolution (2010) (0)
Cytochrome c peroxidase (CCP) in complex with 1H-imidazol-2-ylmethanol (2006) (0)
AmpC beta-lactamase in complex with 5-diformylaminomethyl-benzo[b]thiophen-2-boronic acid (2007) (0)
FOR THE RECORD Re-examining the role of Lys67 in class C b-lactamase catalysis (2009) (0)
X-ray crystallographic structure of CTX-M-14 beta-lactamase complexed with ceftazidime-like boronic acid (2005) (0)
CTX-M-9 class A beta-lactamase complexed with compound 2 (GZ2) (2009) (0)
Cytochrome c peroxydase (CCP) in complex with 3-thienylmethylamine (2006) (0)
M3 muscarinic acetylcholine receptor in complex with a selective antagonist (2018) (0)
2-nitrothiophene in complex with T4 lysozyme L99A/M102Q (2008) (0)
Cytochrome c peroxidase (CCP) in complex with 1-methyl-1-lambda-5-pyridin-3-yl-amine (2006) (0)
cytochrome c peroxidase in complex with cyclopentylamine (2006) (0)
Atomic resolution structure of CTX-M-14 beta-lactamase (2005) (0)
2-ethoxy-3,4-dihydro-2h-pyran in complex with T4 lysozyme L99A/M102Q (2009) (0)
X-ray crystal structure of AmpC beta-lactamase from E. coli (2002) (0)
CRYSTAL STRUCTURE OF THE E. COLI AMPC BETA-LACTAMASE COVALENTLY ACYLATED WITH THE INHIBITORY BETA-LACTAM, MOXALACTAM (2000) (0)
T4 Lysozyme L99A with No Ligand Bound (2015) (0)
T4 lysozyme mutant L99A in complex with 1-bromanyl-4-fluoranyl-benzene (2021) (0)
X-ray Crystal Structure of AmpC K67Q Mutant beta-Lactamase (2002) (0)
Cytochrome C Peroxidase W191G in complex with 1-methyl-2-vinyl-pyridinium (2008) (0)
Acetamidomethaneboronic acids bearing the R1 side chains of beta-lactams as inhibitors of beta-lactamase enzymes (2002) (0)
2-phenoxyethanol in complex with T4 lysozyme L99A/M102Q (2008) (0)
Docking for fragment inhibitors of AmpC (cid:1) -lactamase (2009) (0)
Crystal structure of AmpC beta-lactamase in complex with a designed 4-tetrazolyl pyridine sulfonamide boronic acid inhibitor (2012) (0)
Crystal structure of AmpC beta-lactamase in complex with a sulfonamide boronic acid inhibitor (2010) (0)
CcP gateless cavity (2017) (0)
AmpC beta-lactamase in complex with m-aminophenyl boronic acid (2014) (0)
X-ray structure of CTX-M-16 beta-lactamase (2005) (0)
Cytochrome C Peroxidase in complex with cyclopentane-carboximidamide (2008) (0)
Crystal structure of Penicillin-Binding Protein 6 (PBP6) from E. coli in complex with a substrate fragment (2009) (0)
X-ray Crystal Structure of AmpC N152H Mutant beta-Lactamase (2002) (0)
T4 lysozyme mutant L99A/M102Q bound by 5-methylpyrrole (2002) (0)
X-ray crystal structure of AmpC beta-lactamase from E. coli in complex with the inhibitor 3-nitrophenylboronic acid (2002) (0)
AmpC beta-lactamase in complex with Fragment-based Inhibitor (2009) (0)
AmpC beta-lactamase in complex with (3,5-di-tert-butylphenyl) boronic acid (2014) (0)
Crystal structure of G238A mutant of TEM-1 beta-lactamase in complex with a boronic acid inhibitor (sefb4) (2002) (0)
Crystal Structure Of AmpC beta-Lactamase From E. Coli In Complex With ATMO-penicillin (2002) (0)
Synthesis of Trojan Horse Cefalosporins: Selection for beta-Lactamase Sensitive Bacteria (2004) (0)
cytochrome c peroxidase in complex with 2,6-diaminopyridine (2006) (0)
3-methylbenzylazide in complex with T4 lysozyme L99A (2008) (0)
Recognition and Resistance in TEM [superscript beta]-Lactamase (2010) (0)
T4 Lysozyme Cavity Mutant L99A/M102Q Bound With 4-FluoroPhenEthyl Alcohol (2004) (0)
T4 lysozyme mutant L99A in complex with 3-butylpyridine (2021) (0)
An interview with Brian Shoichet, Ph.D. Professor, Department of Pharmaceutical Chemistry, University of California, San Francisco. (2007) (0)
Identifying and sampling conformational states of SARS-CoV-2 mpro for flexible receptor docking (2023) (0)
T4 Lysozyme L99A/M102H with 4-bromoimidazole bound (2013) (0)
T4 Lysozyme Cavity Mutant L99A/M102Q Bound With 2-Chloro-6-Methyl-Aniline (2004) (0)
Crystal Structure of AmpC beta-lactamase from E. coli in Complex with a Boronic Acid Inhibitor (1, CefB4) (2001) (0)
The beta2 adrenergic receptor bound to a negative allosteric modulator (2020) (0)
Structure of the sodium-bound human D4 Dopamine receptor in complex with Nemonapride (2017) (0)
Structure-based design and in-parallel synthesis of inhibitors of AmpC L-lactamase (2001) (0)
Crystal structure of TEM-34 beta-Lactamase at 1.5 Angstrom (2002) (0)
TEM-1 Beta-Lactamase in Complex with a Novel, Core-Disrupting, Allosteric Inhibitor (2004) (0)
2,6-difluorobenzylbromide complex with T4 lysozyme L99A (2008) (0)
TEM-1 Class-A beta-lactamase L201P mutant apo structure (2008) (0)
T4 lysozyme mutant L99A in complex with 1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene (2021) (0)
Cytochrome C Peroxidase W191G in complex with 1,2-dimethyl-1h-pyridin-5-amine (2008) (0)
T4 Lysozyme L99A/M102H with 2-allylphenol bound (2013) (0)
Crystal structure of AmpC beta-lactamase in complex with fragment 20 (1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione) (2014) (0)
AmpC beta-lactamase in complex with an m.carboxyphenylglycylboronic acid bearing the cephalothin R1 side chain (2003) (0)
X-ray crystal structure of the extended-spectrum AmpC omega loop insertion (H210AAA) mutant beta-lactamase at 1.64 Angstrom resolution (2010) (0)
cytochrome c peroxidase in complex with 3-fluorocatechol (2006) (0)
X-ray Crystal Structure of AmpC S64G Mutant beta-Lactamase (2002) (0)
N-methylaniline in complex with T4 Lysozyme L99A (2007) (0)
X-ray crystal structure of the extended-spectrum AmpC E219K mutant beta-lactamase at 1.84 Angstrom resolution (2010) (0)
Cytochrome c peroxidase (CCP) in complex with 4-pyridylcarbinol (2006) (0)
Crystal structure of AmpC beta-lactamase in complex with the product form of 7-amino-desacetoxycephalosporanic acid (2014) (0)
T4 Lysozyme Cavity Mutant L99a/M102Q Bound With 2-Allylphenol (2004) (0)
T4 Lysozyme Mutant L99A/M102Q Bound by 3,5-difluoroaniline (2002) (0)
T4 Lysozyme L99A/M102Q with Ethylbenzene Bound (2016) (0)
X-ray Crystal Structure of AmpC S64D Mutant beta-Lactamase (2002) (0)
Structure of AmpC beta-lactamase with cross-linked active site after exposure to small molecule inhibitor (2007) (0)
X-ray crystal structure of AmpC beta-lactamase from E. coli in complex with the inhibitor 4-carboxyphenylboronic acid (2002) (0)
Crystal structure of AmpC beta-lactamase in complex with fragment 41 ((4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol) (2014) (0)
X-ray crystallographic structure of CTX-M-9 beta-lactamase complexed with a boronic acid inhibitor (SM2) (2005) (0)
Ultra high Resolution Crystal Structure of TEM-1 (2002) (0)
T4 lysozyme mutant L99A in complex with 3-fluoroiodobenzene (2021) (0)
2-ethylphenol in complex with T4 lysozyme L99A/M102Q (2009) (0)
Computational Biology and High Performance Computing 2000 (2000) (0)
X-ray crystal structure of AmpC beta-lactamase from E. coli in complex with a DOCK-predicted non-covalent inhibitor (2002) (0)
X-ray Crystal Structure of AmpC WT beta-Lactamase in Complex with Covalently Bound Cephalothin (2002) (0)
AmpC beta-lactamase with bound Phthalamide inhibitor (2008) (0)
1-methyl-5-imidazolecarboxaldehyde in complex with Cytochrome C Peroxidase W191G (2008) (0)
T4 Lysozyme L99A/M102H with 4-trifluoromethylimidazole bound (2013) (0)
AmpC beta-lactamase in complex with 2-carboxythiophene (2006) (0)
CTX-M-9 class A beta-lactamase complexed with compound 1 (GF4) (2009) (0)
Computational biology and high performance computing - eScholarship (2011) (0)
Structure of M182T mutant of TEM-1 beta-lactamase (2002) (0)
Crystal structure of Penicillin-Binding Protein 6 (PBP6) from E. coli in acyl-enzyme complex with ampicillin (2009) (0)
T4 Lysozyme Cavity Mutant L99A/M102Q Bound with 2-Allyl-6-Methyl-Phenol (2004) (0)
Crystal structure of TEM-76 beta-lactamase at 1.4 Angstrom resolution (2005) (0)
AmpC beta-lactamase in complex with 4-Amino-3-hydroxybenzoic acid (2006) (0)
Complex of human cystic fibrosis transmembrane conductance regulator (CFTR) and GLPG1837 (2019) (0)
AmpC beta-lactamase in complex with 4-Methanesulfonylamino benzoic acid (2006) (0)
Catechol in complex with T4 lysozyme L99A/M102Q (2005) (0)
Crystal structure of AmpC beta-lactamase in complex with a designed 3-carboxyl benzyl sulfonamide boronic acid inhibitor (2012) (0)
T4 Lysozyme L99A/M102H with 2-Cyanophenol Bound (2012) (0)
Crystal structure of AmpC beta-lactamase in complex with fragment 50 (N-(methylsulfonyl)-N-phenyl-alanine) (2014) (0)

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What Schools Are Affiliated With Brian K. Shoichet?

Brian K. Shoichet is affiliated with the following schools:

University of California, Berkeley
University of Marburg
University of British Columbia
University of Regensburg
University of Oregon
University of Modena and Reggio Emilia
University of Notre Dame
University of New Mexico
University of Toronto
University of California, San Francisco

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