Assessing protein–ligand interaction scoring functions with the CASF-2013 benchmark

CSAR 2014: A Benchmark Exercise Using Unpublished Data from Pharma

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

Comprehensive evaluation of ten docking programs on a diverse set of protein–ligand complexes: the prediction accuracy of sampling power and scoring power

(2016) Zhe Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Classification of Current Scoring Functions

(2015) Jie Liu et al.   Journal of Chemical Information and Modeling

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

Comparing sixteen scoring functions for predicting biological activities of ligands for protein targets

(2015) Weijun Xu et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Machine-learning scoring functions to improve structure-based binding affinity prediction and virtual screening

(2015) Qurrat Ul Ain et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

PDB-wide collection of binding data: current status of the PDBbind database

(2014) Zhihai Liu et al.   BIOINFORMATICS

Comparative Assessment of Scoring Functions on an Updated Benchmark: 2. Evaluation Methods and General Results

(2014) Yan Li et al.   Journal of Chemical Information and Modeling

Comparative Assessment of Scoring Functions on an Updated Benchmark: 1. Compilation of the Test Set

(2014) Yan Li et al.   Journal of Chemical Information and Modeling

Extensive Consensus Docking Evaluation for Ligand Pose Prediction and Virtual Screening Studies

(2014) Tiziano Tuccinardi et al.   Journal of Chemical Information and Modeling

Recent improvements to Binding MOAD: a resource for protein–ligand binding affinities and structures

(2014) Aqeel Ahmed et al.   NUCLEIC ACIDS RESEARCH

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

Consensus Docking: Improving the Reliability of Docking in a Virtual Screening Context

(2013) Douglas R. Houston et al.   Journal of Chemical Information and Modeling

Comparison of Molecular Mechanics, Semi-Empirical Quantum Mechanical, and Density Functional Theory Methods for Scoring Protein–Ligand Interactions

(2013) Nusret Duygu Yilmazer et al.   JOURNAL OF PHYSICAL CHEMISTRY B

CSAR Benchmark Exercise of 2010: Selection of the Protein–Ligand Complexes

(2011) James B. Dunbar et al.   Journal of Chemical Information and Modeling

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

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

De novodesign: balancing novelty and confined chemical space

(2010) Peter S Kutchukian et al.   Expert Opinion on Drug Discovery

Can we trust docking results? Evaluation of seven commonly used programs on PDBbind database

(2010) Dariusz Plewczynski et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Evaluation of the performance of four molecular docking programs on a diverse set of protein-ligand complexes

(2010) Xun Li et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Influence of Protonation, Tautomeric, and Stereoisomeric States on Protein−Ligand Docking Results

(2009) Tim ten Brink et al.   Journal of Chemical Information and Modeling

Comparative Assessment of Scoring Functions on a Diverse Test Set

(2009) Tiejun Cheng et al.   Journal of Chemical Information and Modeling

Comparison of Several Molecular Docking Programs: Pose Prediction and Virtual Screening Accuracy

(2009) Jason B. Cross et al.   Journal of Chemical Information and Modeling

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Assessment of programs for ligand binding affinity prediction

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