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

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

Combining Machine Learning Systems and Multiple Docking Simulation Packages to Improve Docking Prediction Reliability for Network Pharmacology

(2014) Kun-Yi Hsin et al.   PLoS One

De Novo Design, Synthesis and Evaluation of Benzylpiperazine Derivatives as Highly Selective Binders of Mcl-1

(2013) Xiao Ding et al.   ChemMedChem

Mining the Characteristic Interaction Patterns on Protein–Protein Binding Interfaces

(2013) Yan Li et al.   Journal of Chemical Information and Modeling

Binding Affinity Prediction for Protein–Ligand Complexes Based on β Contacts and B Factor

(2013) Qian Liu et al.   Journal of Chemical Information and Modeling

ID-Score: A New Empirical Scoring Function Based on a Comprehensive Set of Descriptors Related to Protein–Ligand Interactions

(2013) Guo-Bo Li et al.   Journal of Chemical Information and Modeling

SFCscoreRF: A Random Forest-Based Scoring Function for Improved Affinity Prediction of Protein–Ligand Complexes

(2013) David Zilian et al.   Journal of Chemical Information and Modeling

Development of the Knowledge-Based and Empirical Combined Scoring Algorithm (KECSA) To Score Protein–Ligand Interactions

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

PubChem BioAssay: 2014 update

(2013) Yanli Wang et al.   NUCLEIC ACIDS RESEARCH

DrugLogit: Logistic Discrimination between Drugs and Nondrugs Including Disease-Specificity by Assigning Probabilities Based on Molecular Properties

(2012) Alfonso T. García-Sosa et al.   Journal of Chemical Information and Modeling

Ligand Identification Scoring Algorithm (LISA)

(2011) Zheng Zheng et al.   Journal of Chemical Information and Modeling

DSX: A Knowledge-Based Scoring Function for the Assessment of Protein–Ligand Complexes

(2011) Gerd Neudert et al.   Journal of Chemical Information and Modeling

PHOENIX: A Scoring Function for Affinity Prediction Derived Using High-Resolution Crystal Structures and Calorimetry Measurements

(2011) Yat T. Tang 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

NNScore: A Neural-Network-Based Scoring Function for the Characterization of Protein−Ligand Complexes

(2010) Jacob D. Durrant et al.   Journal of Chemical Information and Modeling

Test MM-PB/SA on True Conformational Ensembles of Protein−Ligand Complexes

(2010) Yan Li 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

Toward a quantitative theory of intrinsically disordered proteins and their function

(2009) J. Liu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

N-(thiazol-2-yl)-2-thiophene carboxamide derivatives as Abl inhibitors identified by a pharmacophore-based database screening of commercially available compounds

(2008) Fabrizio Manetti et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS