Performance of multiple docking and refinement methods in the pose prediction D3R prospective Grand Challenge 2016

Exploring the stability of ligand binding modes to proteins by molecular dynamics simulations

(2017) Kai Liu et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Performance of a docking/molecular dynamics protocol for virtual screening of nutlin-class inhibitors of Mdmx

(2017) Nagakumar Bharatham et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Molecular dynamics in drug design

(2015) Hongtao Zhao et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities

(2015) Samuel Genheden et al.   Expert Opinion on Drug Discovery

Hierarchical virtual screening approaches in small molecule drug discovery

(2015) Ashutosh Kumar et al.   METHODS

Multi-Conformer Ensemble Docking to Difficult Protein Targets

(2014) Sally R. Ellingson et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The holistic integration of virtual screening in drug discovery

(2013) Yusuf Tanrikulu et al.   DRUG DISCOVERY TODAY

Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments

(2013) G. Madhavi Sastry et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

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

Identification of an N-oxide pyridine GW4064 analog as a potent FXR agonist

(2009) Song Feng et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Protein−Ligand Docking against Non-Native Protein Conformers

(2008) Marcel L. Verdonk et al.   Journal of Chemical Information and Modeling