A method for automatic generation of novel chemical structures and its potential applications to drug discovery.
A novel method for generation of chemical structures of potential pharmaceutical interest is presented. Structures are generated by random combination of known fragments and selected by statistical topological techniques. The power of the method lies in the great profusion of candidates generated together with the extremely high selectivity imposed by the techniques of selection.
Nilakantan
R
R
Medical Research Division, Lederle Laboratories, Pearl River, New York 10965.
Bauman
N
N
Venkataraghavan
R
R
D002626:Chemistry, Pharmaceutical; D003198:Computer Simulation; D016208:Databases, Factual; D015195:Drug Design; D008956:Models, Chemical