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Support Vector Regression Scoring of Receptor–Ligand Complexes for Rank-Ordering and Virtual Screening of Chemical Libraries

Journal of chemical information and modeling, 2011-09, Vol.51 (9), p.2132-2138

2011

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Three-Dimensional Structure of the Bacterial Cell Wall Peptidoglycan

Proceedings of the National Academy of Sciences - PNAS, 2006-03, Vol.103 (12), p.4404-4409

2006

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Exploring Covalent Bond Formation at Tyr‐82 for Inhibition of Ral GTPase Activation

ChemMedChem, 2023-08, Vol.18 (16), p.e202300272-n/a

2023

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In Silico Docking and Electrophysiological Characterization of Lacosamide Binding Sites on Collapsin Response Mediator Protein-2 Identifies a Pocket Important in Modulating Sodium Channel Slow Inactivation

The Journal of biological chemistry, 2010-08, Vol.285 (33), p.25296-25307

2010

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Small-molecule binding sites to explore protein-protein interactions in the cancer proteome

Molecular bioSystems, 2016-01, Vol.12 (10), p.3067-3087

2016

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CRMP-2 Peptide Mediated Decrease of High and Low Voltage-Activated Calcium Channels, Attenuation of Nociceptor Excitability, and Anti-Nociception in a Model of AIDS Therapy-Induced Painful Peripheral Neuropathy

Molecular pain, 2012-07, Vol.8 (1), p.54-54

2012

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Target-Specific Support Vector Machine Scoring in Structure-Based Virtual Screening: Computational Validation, In Vitro Testing in Kinases, and Effects on Lung Cancer Cell Proliferation

Journal of chemical information and modeling, 2011-04, Vol.51 (4), p.755-759

2011

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A Computational Evaluation of the Mechanism of Penicillin-Binding Protein-Catalyzed Cross-Linking of the Bacterial Cell Wall

Journal of the American Chemical Society, 2011-04, Vol.133 (14), p.5274-5283

2011

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Small-Molecule Covalent Modification of Conserved Cysteine Leads to Allosteric Inhibition of the TEAD⋅Yap Protein-Protein Interaction

Cell chemical biology, 2019-03, Vol.26 (3), p.378-389.e13

2019

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Atractylenolide I enhances responsiveness to immune checkpoint blockade therapy by activating tumor antigen presentation

The Journal of clinical investigation, 2021-05, Vol.131 (10), p.1-15

2021

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Consensus scoring for enriching near-native structures from protein-protein docking decoys

Proteins, structure, function, and bioinformatics, 2009-05, Vol.75 (2), p.397-403

2009

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A Computational Investigation of Small-Molecule Engagement of Hot Spots at Protein–Protein Interaction Interfaces

Journal of chemical information and modeling, 2017-09, Vol.57 (9), p.2250-2272

2017

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Small-molecule covalent bond formation at tyrosine creates a binding site and inhibits activation of Ral GTPases

Proceedings of the National Academy of Sciences - PNAS, 2020-03, Vol.117 (13), p.7131-7139

2020

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Small-Molecule Cyanamide Pan-TEAD·YAP1 Covalent Antagonists

Journal of medicinal chemistry, 2023-01, Vol.66 (1), p.266-284

2023

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Investigation of the Mechanism of the Cell Wall dd-Carboxypeptidase Reaction of Penicillin-Binding Protein 5 of Escherichia coli by Quantum Mechanics/Molecular Mechanics Calculations

Journal of the American Chemical Society, 2008-07, Vol.130 (29), p.9293-9303

2008

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Bacterial Resistance to β-Lactam Antibiotics: Compelling Opportunism, Compelling Opportunity

Chemical reviews, 2005-02, Vol.105 (2), p.395-424

2005

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Effect of Binding Pose and Modeled Structures on SVMGen and GlideScore Enrichment of Chemical Libraries

Journal of chemical information and modeling, 2016-06, Vol.56 (6), p.1139-1151

2016

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Crystal Packing Reveals a Potential Autoinhibited KRAS Dimer Interface and a Strategy for Small-Molecule Inhibition of RAS Signaling

Biochemistry (Easton), 2023-11, Vol.62 (22), p.3206-3213

2023

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Catalytic Mechanism of Penicillin-Binding Protein 5 of Escherichia coli

Biochemistry (Easton), 2007-09, Vol.46 (35), p.10113-10121

2007

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Covalent Fragment Inhibits RhoA Activation by Guanine Exchange Factors

ACS chemical neuroscience, 2023-07, Vol.14 (14), p.2509-2516

2023

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Exploring a structural protein-drug interactome for new therapeutics in lung cancer

Molecular bioSystems, 2014-01, Vol.10 (3), p.581-591

2014

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Discovery and characterization of small molecules that target the GTPase Ral

Nature (London), 2014-11, Vol.515 (7527), p.443-447

2014

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Covalent Fragment Screening Identifies Rgl2 RalGEF Cysteine for Targeted Covalent Inhibition of Ral GTPase Activation

ChemMedChem, 2022-03, Vol.17 (6), p.e202100750-n/a

2022

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Chloroacetamide fragment library screening identifies new scaffolds for covalent inhibition of the TEAD·YAP1 interaction

RSC medicinal chemistry, 2023-09, Vol.14 (9), p.183-1816

2023

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Support Vector Regression Scoring of Receptor–Ligand Complexes for Rank-Ordering and Virtual Screening of Chemical Libraries

Three-Dimensional Structure of the Bacterial Cell Wall Peptidoglycan

Exploring Covalent Bond Formation at Tyr‐82 for Inhibition of Ral GTPase Activation

Suppression of inflammatory and neuropathic pain by uncoupling CRMP-2 from the presynaptic Ca2+ channel complex

In Silico Docking and Electrophysiological Characterization of Lacosamide Binding Sites on Collapsin Response Mediator Protein-2 Identifies a Pocket Important in Modulating Sodium Channel Slow Inactivation

Small-molecule binding sites to explore protein-protein interactions in the cancer proteome

CRMP-2 Peptide Mediated Decrease of High and Low Voltage-Activated Calcium Channels, Attenuation of Nociceptor Excitability, and Anti-Nociception in a Model of AIDS Therapy-Induced Painful Peripheral Neuropathy

Target-Specific Support Vector Machine Scoring in Structure-Based Virtual Screening: Computational Validation, In Vitro Testing in Kinases, and Effects on Lung Cancer Cell Proliferation

A Computational Evaluation of the Mechanism of Penicillin-Binding Protein-Catalyzed Cross-Linking of the Bacterial Cell Wall

Small-Molecule Covalent Modification of Conserved Cysteine Leads to Allosteric Inhibition of the TEAD⋅Yap Protein-Protein Interaction

Atractylenolide I enhances responsiveness to immune checkpoint blockade therapy by activating tumor antigen presentation

Consensus scoring for enriching near-native structures from protein-protein docking decoys

A Computational Investigation of Small-Molecule Engagement of Hot Spots at Protein–Protein Interaction Interfaces

Small-molecule covalent bond formation at tyrosine creates a binding site and inhibits activation of Ral GTPases

Small-Molecule Cyanamide Pan-TEAD·YAP1 Covalent Antagonists

Investigation of the Mechanism of the Cell Wall dd-Carboxypeptidase Reaction of Penicillin-Binding Protein 5 of Escherichia coli by Quantum Mechanics/Molecular Mechanics Calculations

Bacterial Resistance to β-Lactam Antibiotics: Compelling Opportunism, Compelling Opportunity

Effect of Binding Pose and Modeled Structures on SVMGen and GlideScore Enrichment of Chemical Libraries

Crystal Packing Reveals a Potential Autoinhibited KRAS Dimer Interface and a Strategy for Small-Molecule Inhibition of RAS Signaling

Catalytic Mechanism of Penicillin-Binding Protein 5 of Escherichia coli

Covalent Fragment Inhibits RhoA Activation by Guanine Exchange Factors

Exploring a structural protein-drug interactome for new therapeutics in lung cancer

Discovery and characterization of small molecules that target the GTPase Ral

Covalent Fragment Screening Identifies Rgl2 RalGEF Cysteine for Targeted Covalent Inhibition of Ral GTPase Activation

Chloroacetamide fragment library screening identifies new scaffolds for covalent inhibition of the TEAD·YAP1 interaction

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