References
- SMILES
format developed by Daylight Chemical Information Systems, Inc
see www.daylight.com/smiles
- SDfile and mofile
formats developed by MDL Information Systems, Inc
see www.mdli.com
- PDB
- Research Collaboratory for Structural Bioinformatics Protein Data Bank
see www.rcsb.org/pdb
- H M Berman, et al, The Protein Data Bank, Nucleic Acids
Research, 28, 235-242 (2000)
- ChemScore
C W Murray, et al, JCAMD, 12, 503-519 (1998)
- Fitting
D R Ferro and J A Hermans, Acta Cryst. A33, 345-347 (1977)
- 4-centre pharmacophores
J S Mason, et al, J. Med. Chem., 42, 3251- 3264 (1999)
- Ligand-pharmacophore fit
C A Baxter et al, JCICS, 40.2, 254-262 (2000)