Downloads
Screening Library Filters
Smiles files with structures used to eliminate troublesome compounds from screening libraries
Rapid elimination of swill (REOS) - Paper | File
Pan Assay Interference Compounds (PAINS) - Paper | File
Useful links
- Bash: An A-Z Index of the Bash command line for Linux
- CHARMM (Chemistry at HARvard Molecular Mechanics)
- Google Scholar
- In The Pipeline - Drug Discovery Blog
- KEGG: Kyoto Encyclopedia of Genes and Genomes
- NAMD - Scalable Molecular Dynamics
- The Protein Data Bank
- PubMed
- PyMOL - Molecular visualization system
- Schrodinger - Chemical simulation software for use in pharmaceutical and biotechnology research
- OpenEye Scientific Software - Software for drug discovery, molecular modeling, virtual screening and lead-hopping
- VMD (Visual Molecular Dynamics) - Molecular graphics software for MacOS X, Unix, and Windows
- Web of Knowledge