Blinded evaluation of cathepsin S inhibitors from the D3RGC3 dataset using molecular docking and free energy calculations

Blinded evaluation of farnesoid X receptor (FXR) ligands binding using molecular docking and free energy calculations

(2017) Edithe Selwa et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Accurate and Rigorous Prediction of the Changes in Protein Free Energies in a Large-Scale Mutation Scan

(2016) Vytautas Gapsys et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Molecular docking performance evaluated on the D3R Grand Challenge 2015 drug-like ligand datasets

(2016) Edithe Selwa et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Cathepsin S: therapeutic, diagnostic, and prognostic potential

(2015) Richard D.A. Wilkinson et al.   BIOLOGICAL CHEMISTRY

Blind Pose Prediction, Scoring, and Affinity Ranking of the CSAR 2014 Dataset

(2015) Virginie Y. Martiny et al.   Journal of Chemical Information and Modeling

Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field

(2015) Michael J. Robertson et al.   Journal of Chemical Theory and Computation

pmx: Automated protein structure and topology generation for alchemical perturbations

(2014) Vytautas Gapsys et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Virtual screening of the SAMPL4 blinded HIV integrase inhibitors dataset

(2014) Claire Colas et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

(2013) Sander Pronk et al.   BIOINFORMATICS

Cathepsin S inhibitors: 2004 – 2010

(2011) Alice Lee-Dutra et al.   EXPERT OPINION ON THERAPEUTIC PATENTS

Evaluation of docking performance in a blinded virtual screening of fragment-like trypsin inhibitors

(2011) Georgiana Surpateanu et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Recent Advances in the Design of Cathepsin S Inhibitors

(2010) John J. M. Wiener et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

(2009) Oleg Trott et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY