Molecular surface comparison: application to drug design.
An interactive system for the display and manipulation of molecular surface properties is presented. The property at the molecular surface is mapped onto the sphere by gnomonic projection. This representation allows direct comparison of the surface properties of pairs of molecules. The system allows the user to explore the similarities between a pair of molecules in an interactive manner, and provides extensive visual (color-coded field and field difference maps) and numerical (rms difference value) aids to complement the user's chemical intuition. Examples of the use of the system to study beta-lactam compounds and phosphodiesterase inhibitors are presented.
Blaney
F
F
SmithKline Beecham Pharmaceuticals Research Division, Medicinal Research Centre, Harlow, Essex, UK.
Finn
P
P
Phippen
R
R
Wyatt
M
M
D000900:Anti-Bacterial Agents / Q000737:chemistry; D017076:Computer-Aided Design; D015195:Drug Design; D007769:Lactams; D008958:Models, Molecular; D015394:Molecular Structure; D010726:Phosphodiesterase Inhibitors / Q000737:chemistry; D011760:Pyrrolidinones / Q000737:chemistry; D020889:Rolipram; D013499:Surface Properties; D014970:Xanthines / Q000737:chemistry
D000900:Anti-Bacterial Agents; D007769:Lactams; D010726:Phosphodiesterase Inhibitors; D011760:Pyrrolidinones; D014970:Xanthines; C043898:denbufylline; D020889:Rolipram