Combined electronic-topological and neural networks study of some hydroxysemicarbazides as potential antitumor agents.
Structure-activity relationships study was performed for a series of Schiff bases hydroxysemicarbazide as potential antitumor agents by using the electronic-topological method combined with neural networks (ETM-NN). Data for the approach were obtained from conformational and quantum-chemical calculations and arranged first as matrices called electronic-topological matrices of contiguity, by one for each compound. Then specific molecular fragments were found for active compounds ('activity features') from the ETM application. After this, a system of prognosis was developed as the result of training the Kohonen self-organizing maps (SOM) by the most significant fragments.
Kandemirli
F
F
Department of Chemistry, Kocaeli University, 41000 Izmit, Turkey. fkandermirli@yahoo.com
Shvets
N
N
Kovalishyn
V
V
Dimoglo
A
A
D000970:Antineoplastic Agents / Q000737:chemistry* / Q000494:pharmacology*; D004581:Electronics; D008958:Models, Molecular; D016571:Neural Networks, Computer; D012545:Schiff Bases / Q000737:chemistry / Q000494:pharmacology; D012663:Semicarbazides / Q000737:chemistry* / Q000494:pharmacology*; D013329:Structure-Activity Relationship
D000970:Antineoplastic Agents; D012545:Schiff Bases; D012663:Semicarbazides