NCBI PubChem

TIMBAL

ChEMBL

2P2I Database

RCSB Protein Data Bank (PDB)

SVMlight Support Vector Machine

Molinspiration Cheminformatics tools

ChemmineR: Cheminformatics Toolkit for R

Open Babel: The Open Source Chemistry Toolbox

PyMOL

BIOVIA Discovery Studio

Weka 3: Data Mining Software in Java

AutoDock

NCI Open Database