Target Prediction for an Open Access Set of Compounds Active against Mycobacterium tuberculosis

Fueling Open-Source Drug Discovery: 177 Small-Molecule Leads against Tuberculosis

(2013) Lluís Ballell et al.   ChemMedChem

Systems-level antimicrobial drug and drug synergy discovery

(2013) Terry Roemer et al.   Nature Chemical Biology

Platforms for antibiotic discovery

(2013) Kim Lewis   NATURE REVIEWS DRUG DISCOVERY

Quantifying the chemical beauty of drugs

(2012) G. Richard Bickerton et al.   Nature Chemistry

From in silico target prediction to multi-target drug design: Current databases, methods and applications

(2011) Alexios Koutsoukas et al.   Journal of Proteomics

ProtChemSI: a network of protein-chemical structural interactions

(2011) O. V. Kalinina et al.   NUCLEIC ACIDS RESEARCH

ChEMBL: a large-scale bioactivity database for drug discovery

(2011) A. Gaulton et al.   NUCLEIC ACIDS RESEARCH

Combinations of Protein-Chemical Complex Structures Reveal New Targets for Established Drugs

(2011) Olga V. Kalinina et al.   PLoS Computational Biology

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

Docking and chemoinformatic screens for new ligands and targets

(2009) Peter Kolb et al.   CURRENT OPINION IN BIOTECHNOLOGY

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

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

Small Molecule Subgraph Detector (SMSD) toolkit

(2009) Syed Rahman et al.   Journal of Cheminformatics

A Kernel for Open Source Drug Discovery in Tropical Diseases

(2009) Leticia Ortí et al.   PLoS Neglected Tropical Diseases

MAMMOTH (Matching molecular models obtained from theory): An automated method for model comparison

(2002) Angel R. Ortiz et al.   PROTEIN SCIENCE