D3R grand challenge 2015: Evaluation of protein–ligand pose and affinity predictions

CSAR 2014: A Benchmark Exercise Using Unpublished Data from Pharma

(2016) Heather A. Carlson et al.   Journal of Chemical Information and Modeling

A pose prediction approach based on ligand 3D shape similarity

(2016) Ashutosh Kumar et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Prospective evaluation of shape similarity based pose prediction method in D3R Grand Challenge 2015

(2016) Ashutosh Kumar et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

DCC: a Swiss army knife for structure factor analysis and validation

(2016) Huanwang Yang et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

CSAR Benchmark Exercise 2013: Evaluation of Results from a Combined Computational Protein Design, Docking, and Scoring/Ranking Challenge

(2015) Richard D. Smith et al.   Journal of Chemical Information and Modeling

POSIT: Flexible Shape-Guided Docking For Pose Prediction

(2015) Brian P. Kelley et al.   Journal of Chemical Information and Modeling

Activity, assay and target data curation and quality in the ChEMBL database

(2015) George Papadatos et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

PubChem Substance and Compound databases

(2015) Sunghwan Kim et al.   NUCLEIC ACIDS RESEARCH

Structure-Based Design of GNE-495, a Potent and Selective MAP4K4 Inhibitor with Efficacy in Retinal Angiogenesis

(2015) Chudi O. Ndubaku et al.   ACS Medicinal Chemistry Letters

Fragment-based identification and optimization of a class of potent pyrrolo[2,1- f ][1,2,4]triazine MAP4K4 inhibitors

(2014) Lan Wang et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Blind prediction of HIV integrase binding from the SAMPL4 challenge

(2014) David L. Mobley et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

The SAMPL4 host–guest blind prediction challenge: an overview

(2014) Hari S. Muddana et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Discovery of Selective 4-Amino-pyridopyrimidine Inhibitors of MAP4K4 Using Fragment-Based Lead Identification and Optimization

(2014) Terry D. Crawford et al.   JOURNAL OF MEDICINAL CHEMISTRY

CSAR Benchmark Exercise 2011–2012: Evaluation of Results from Docking and Relative Ranking of Blinded Congeneric Series

(2013) Kelly L. Damm-Ganamet et al.   Journal of Chemical Information and Modeling

CSAR Data Set Release 2012: Ligands, Affinities, Complexes, and Docking Decoys

(2013) James B. Dunbar et al.   Journal of Chemical Information and Modeling

Efficient Determination of Protein–Protein Standard Binding Free Energies from First Principles

(2013) James C. Gumbart et al.   Journal of Chemical Theory and Computation

Standard Binding Free Energies from Computer Simulations: What Is the Best Strategy?

(2012) James C. Gumbart et al.   Journal of Chemical Theory and Computation

HSP90 inhibition: two-pronged exploitation of cancer dependencies

(2011) Jon Travers et al.   DRUG DISCOVERY TODAY

CSAR Benchmark Exercise of 2010: Combined Evaluation Across All Submitted Scoring Functions

(2011) Richard D. Smith et al.   Journal of Chemical Information and Modeling

Understanding the Impact of the P-loop Conformation on Kinase Selectivity

(2011) Cristiano R. W. Guimarães et al.   Journal of Chemical Information and Modeling

ChEMBL: a large-scale bioactivity database for drug discovery

(2011) A. Gaulton et al.   NUCLEIC ACIDS RESEARCH

A New Generation of Crystallographic Validation Tools for the Protein Data Bank

(2011) Randy J. Read et al.   STRUCTURE

N-Aryl-benzimidazolones as novel small molecule HSP90 inhibitors

(2010) Milan Bruncko et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

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

Healthy skepticism: assessing realistic model performance

(2009) Scott P. Brown et al.   DRUG DISCOVERY TODAY

Assessment of programs for ligand binding affinity prediction

(2008) Ryangguk Kim et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY