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Exploring Ligand Stability in Protein Crystal Structures Using Binding Pose Metadynamics

Journal of chemical information and modeling, 2020-03, Vol.60 (3), p.1528-1539

2020

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A Critical Assessment of Docking Programs and Scoring Functions

Journal of medicinal chemistry, 2006-10, Vol.49 (20), p.5912-5931

2006

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A Perspective on Water Site Prediction Methods for Structure Based Drug Design

Current topics in medicinal chemistry, 2017-01, Vol.17 (23), p.2599

2017

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OOMMPPAA: A Tool To Aid Directed Synthesis by the Combined Analysis of Activity and Structural Data

Journal of chemical information and modeling, 2014-10, Vol.54 (10), p.2636-2646

2014

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Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit

Journal of medicinal chemistry, 2021-08, Vol.64 (15), p.10806-10833

2021

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The Optimization of a Novel, Weak Bromo and Extra Terminal Domain (BET) Bromodomain Fragment Ligand to a Potent and Selective Second Bromodomain (BD2) Inhibitor

Journal of medicinal chemistry, 2020-09, Vol.63 (17), p.9093-9126

2020

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Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors

Journal of chemical information and modeling, 2022-05, Vol.62 (10), p.2561-2570

2022

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Structure-Guided Design of a Domain-Selective Bromodomain and Extra Terminal N‑Terminal Bromodomain Chemical Probe

Journal of medicinal chemistry, 2023-12, Vol.66 (23), p.15728-15749

2023

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ProtoCaller: Robust Automation of Binding Free Energy Calculations

Journal of chemical information and modeling, 2020-04, Vol.60 (4), p.1917-1921

2020

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Structure- and Property-Based Optimization of Efficient Pan-Bromodomain and Extra Terminal Inhibitors to Identify Oral and Intravenous Candidate I‑BET787

Journal of medicinal chemistry, 2024-06, Vol.67 (12), p.10464-10489

2024

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G-protein-coupled receptor dynamics: dimerization and activation models compared with experiment

Biochemical Society transactions, 2012-04, Vol.40 (2), p.394-399

2012

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Identification of a Series of N‑Methylpyridine-2-carboxamides as Potent and Selective Inhibitors of the Second Bromodomain (BD2) of the Bromo and Extra Terminal Domain (BET) Proteins

Journal of medicinal chemistry, 2021-08, Vol.64 (15), p.10742-10771

2021

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Fragment-based Scaffold Hopping: Identification of Potent, Selective, and Highly Soluble Bromo and Extra Terminal Domain (BET) Second Bromodomain (BD2) Inhibitors

Journal of medicinal chemistry, 2021-08, Vol.64 (15), p.10772-10805

2021

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Template-Hopping Approach Leads to Potent, Selective, and Highly Soluble Bromo and Extraterminal Domain (BET) Second Bromodomain (BD2) Inhibitors

Journal of medicinal chemistry, 2021-03, Vol.64 (6), p.3249-3281

2021

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Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I‑BET432

Journal of medicinal chemistry, 2022-11, Vol.65 (22), p.15174-15207

2022

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Bioinformatics and molecular modelling approaches to GPCR oligomerization

Current opinion in pharmacology, 2010-02, Vol.10 (1), p.30-37

2010

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GSK973 Is an Inhibitor of the Second Bromodomains (BD2s) of the Bromodomain and Extra-Terminal (BET) Family

ACS medicinal chemistry letters, 2020-08, Vol.11 (8), p.1581-1587

2020

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Cocktailed fragment screening by X‐ray crystallography of the antibacterial target undecaprenyl pyrophosphate synthase from Acinetobacter baumannii

Acta crystallographica. Section F, Structural biology communications, 2020-01, Vol.76 (1), p.40-46

2020

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Modeling GPCR active state conformations: the β(2)-adrenergic receptor

Proteins, structure, function, and bioinformatics, 2011-05, Vol.79 (5), p.1441

2011

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Potent oxadiazole CGRP receptor antagonists for the potential treatment of migraine

Bioorganic & medicinal chemistry letters, 2010-02, Vol.20 (4), p.1368-1372

2010

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Pyridine-3-carboxamides as novel CB(2) agonists for analgesia

Bioorganic & medicinal chemistry letters, 2009-01, Vol.19 (1), p.259-263

2009

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Binding Constants of Neuraminidase Inhibitors: An Investigation of the Linear Interaction Energy Method

Journal of medicinal chemistry, 1999-12, Vol.42 (25), p.5142-5152

1999

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Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening

Journal of medicinal chemistry, 2020-01, Vol.63 (2), p.714-746

2020

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Modeling Active GPCR Conformations

Methods in Enzymology, 2013, Vol.522, p.21-35

2013

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Spontaneous perforation of the duodenum by a migrated ureteral stent

Gastrointestinal endoscopy, 2008-12, Vol.68 (6), p.1236-1238

2008

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Exploring Ligand Stability in Protein Crystal Structures Using Binding Pose Metadynamics

A Critical Assessment of Docking Programs and Scoring Functions

A Perspective on Water Site Prediction Methods for Structure Based Drug Design

OOMMPPAA: A Tool To Aid Directed Synthesis by the Combined Analysis of Activity and Structural Data

Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit

The Optimization of a Novel, Weak Bromo and Extra Terminal Domain (BET) Bromodomain Fragment Ligand to a Potent and Selective Second Bromodomain (BD2) Inhibitor

Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors

Structure-Guided Design of a Domain-Selective Bromodomain and Extra Terminal N‑Terminal Bromodomain Chemical Probe

ProtoCaller: Robust Automation of Binding Free Energy Calculations

Structure- and Property-Based Optimization of Efficient Pan-Bromodomain and Extra Terminal Inhibitors to Identify Oral and Intravenous Candidate I‑BET787

G-protein-coupled receptor dynamics: dimerization and activation models compared with experiment

Identification of a Series of N‑Methylpyridine-2-carboxamides as Potent and Selective Inhibitors of the Second Bromodomain (BD2) of the Bromo and Extra Terminal Domain (BET) Proteins

Fragment-based Scaffold Hopping: Identification of Potent, Selective, and Highly Soluble Bromo and Extra Terminal Domain (BET) Second Bromodomain (BD2) Inhibitors

Template-Hopping Approach Leads to Potent, Selective, and Highly Soluble Bromo and Extraterminal Domain (BET) Second Bromodomain (BD2) Inhibitors

Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I‑BET432

Bioinformatics and molecular modelling approaches to GPCR oligomerization

GSK973 Is an Inhibitor of the Second Bromodomains (BD2s) of the Bromodomain and Extra-Terminal (BET) Family

Cocktailed fragment screening by X‐ray crystallography of the antibacterial target undecaprenyl pyrophosphate synthase from Acinetobacter baumannii

Modeling GPCR active state conformations: the β(2)-adrenergic receptor

Potent oxadiazole CGRP receptor antagonists for the potential treatment of migraine

Pyridine-3-carboxamides as novel CB(2) agonists for analgesia

Binding Constants of Neuraminidase Inhibitors: An Investigation of the Linear Interaction Energy Method

Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening

Modeling Active GPCR Conformations

Spontaneous perforation of the duodenum by a migrated ureteral stent

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