Open Drug Discovery Toolkit (ODDT): a new open-source player in the drug discovery field

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

(2014) Zhihai Liu et al.   BIOINFORMATICS

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

DiSCuS: An Open Platform for (Not Only) Virtual Screening Results Management

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

Chemoinformatics: A view of the field and current trends in method development

(2012) Martin Vogt et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Early phase drug discovery: Cheminformatics and computational techniques in identifying lead series

(2012) Bryan C. Duffy et al.   BIOORGANIC & MEDICINAL CHEMISTRY

The NumPy Array: A Structure for Efficient Numerical Computation

(2011) Stéfan van der Walt et al.   COMPUTING IN SCIENCE & ENGINEERING

NNScore 2.0: A Neural-Network Receptor–Ligand Scoring Function

(2011) Jacob D. Durrant et al.   Journal of Chemical Information and Modeling

VSDMIP 1.5: an automated structure- and ligand-based virtual screening platform with a PyMOL graphical user interface

(2011) Álvaro Cortés Cabrera et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

A machine learning approach to predicting protein–ligand binding affinity with applications to molecular docking

(2010) Pedro J. Ballester et al.   BIOINFORMATICS

New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays

(2010) Jonathan B. Baell et al.   JOURNAL OF MEDICINAL CHEMISTRY

Comparative Assessment of Scoring Functions on a Diverse Test Set

(2009) Tiejun Cheng 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

Cinfony – combining Open Source cheminformatics toolkits behind a common interface

(2008) Noel M O'Boyle et al.   Chemistry Central Journal