Ultra-large library docking for discovering new chemotypes

Impaired β-arrestin recruitment and reduced desensitization by non-catechol agonists of the D1 dopamine receptor

(2018) David L. Gray et al.   Nature Communications

Structural determinants of 5-HT2B receptor activation and biased agonism

(2018) John D. McCorvy et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Return of D4 Dopamine Receptor Antagonists in Drug Discovery

(2017) Craig W. Lindsley et al.   JOURNAL OF MEDICINAL CHEMISTRY

Allosteric “beta-blocker” isolated from a DNA-encoded small molecule library

(2017) Seungkirl Ahn et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

D4dopamine receptor high-resolution structures enable the discovery of selective agonists

(2017) Sheng Wang et al.   SCIENCE

Structurally Enabled Discovery of Adenosine A2A Receptor Antagonists

(2016) Ali Jazayeri et al.   CHEMICAL REVIEWS

Docking Screens for Novel Ligands Conferring New Biology

(2016) John J. Irwin et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure-based discovery of opioid analgesics with reduced side effects

(2016) Aashish Manglik et al.   NATURE

DNA-encoded chemistry: enabling the deeper sampling of chemical space

(2016) Robert A. Goodnow et al.   NATURE REVIEWS DRUG DISCOVERY

The ChEMBL database in 2017

(2016) Anna Gaulton et al.   NUCLEIC ACIDS RESEARCH

Expanding Synthesizable Space of Disubstituted 1,2,4-Oxadiazoles

(2016) Andrey Tolmachev et al.   ACS Combinatorial Science

Function-specific virtual screening for GPCR ligands using a combined scoring method

(2016) Albert J. Kooistra et al.   Scientific Reports

A Review of Modern Computational Algorithms for Bayesian Optimal Design

(2015) Elizabeth G. Ryan et al.   INTERNATIONAL STATISTICAL REVIEW

SCUBIDOO: A Large yet Screenable and Easily Searchable Database of Computationally Created Chemical Compounds Optimized toward High Likelihood of Synthetic Tractability

(2015) F. Chevillard et al.   Journal of Chemical Information and Modeling

ZINC 15 – Ligand Discovery for Everyone

(2015) Teague Sterling et al.   Journal of Chemical Information and Modeling

Generic GPCR residue numbers – aligning topology maps while minding the gaps

(2015) Vignir Isberg et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Increasing Chemical Space Coverage by Combining Empirical and Computational Fragment Screens

(2014) Sarah Barelier et al.   ACS Chemical Biology

Advances in GPCR Modeling Evaluated by the GPCR Dock 2013 Assessment: Meeting New Challenges

(2014) Irina Kufareva et al.   STRUCTURE

Discovery of a Novel Selective Kappa-Opioid Receptor Agonist Using Crystal Structure-Based Virtual Screening

(2013) Ana Negri et al.   Journal of Chemical Information and Modeling

Ligand Pose and Orientational Sampling in Molecular Docking

(2013) Ryan G. Coleman et al.   PLoS One

Variability in docking success rates due to dataset preparation

(2012) Christopher R. Corbeil et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Identification of Novel Adenosine A2A Receptor Antagonists by Virtual Screening

(2012) Christopher J. Langmead et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of 1,2,4-Triazine Derivatives as Adenosine A2A Antagonists using Structure Based Drug Design

(2012) Miles Congreve et al.   JOURNAL OF MEDICINAL CHEMISTRY

Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking

(2012) Michael M. Mysinger et al.   JOURNAL OF MEDICINAL CHEMISTRY

Fragment-guided design of subnanomolar  -lactamase inhibitors active in vivo

(2012) O. Eidam et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

FRED Pose Prediction and Virtual Screening Accuracy

(2011) Mark McGann   Journal of Chemical Information and Modeling

Progress in Structure Based Drug Design for G Protein-Coupled Receptors

(2011) Miles Congreve et al.   JOURNAL OF MEDICINAL CHEMISTRY

Crystal Structure-Based Virtual Screening for Fragment-like Ligands of the Human Histamine H1Receptor

(2011) Chris de Graaf et al.   JOURNAL OF MEDICINAL CHEMISTRY

Ligand discovery from a dopamine D3 receptor homology model and crystal structure

(2011) Jens Carlsson et al.   Nature Chemical Biology

Discovery of  -Arrestin-Biased Dopamine D2 Ligands for Probing Signal Transduction Pathways Essential for Antipsychotic Efficacy

(2011) J. A. Allen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

XDS

(2010) Wolfgang Kabsch   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Features and development ofCoot

(2010) P. Emsley et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

PHENIX: a comprehensive Python-based system for macromolecular structure solution

(2010) Paul D. Adams et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Dynamics and flexibility of G-protein-coupled receptor conformations and their relevance to drug design

(2010) Nagarajan Vaidehi   DRUG DISCOVERY TODAY

Rapid Context-Dependent Ligand Desolvation in Molecular Docking

(2010) Michael M. Mysinger et al.   Journal of Chemical Information and Modeling

Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database

(2010) Paul C. D. Hawkins et al.   Journal of Chemical Information and Modeling

Structure-Based Discovery of Novel Chemotypes for Adenosine A2AReceptor Antagonists

(2010) Vsevolod Katritch et al.   JOURNAL OF MEDICINAL CHEMISTRY

Design, Synthesis, Crystal Structures, and Antimicrobial Activity of Sulfonamide Boronic Acids as β-Lactamase Inhibitors

(2010) Oliv Eidam et al.   JOURNAL OF MEDICINAL CHEMISTRY

The influence of lead discovery strategies on the properties of drug candidates

(2009) György M. Keserü et al.   NATURE REVIEWS DRUG DISCOVERY

Discovery of Novel Human Histamine H4 Receptor Ligands by Large-Scale Structure-Based Virtual Screening

(2008) Róbert Kiss et al.   JOURNAL OF MEDICINAL CHEMISTRY

Comprehensive Mechanistic Analysis of Hits from High-Throughput and Docking Screens against β-Lactamase

(2008) Kerim Babaoglu et al.   JOURNAL OF MEDICINAL CHEMISTRY