Resources
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
- CMTP – The Cambridge Molecular Therapeutics Programme
- CHARMM (Chemistry at HARvard Molecular Mechanics)
- Google Scholar
- In The Pipeline – Drug Discovery Blog
- iHOP – Information Hyperlinked over Proteins
- 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