Combined electronic-topological and neural networks study of some hydroxysemicarbazides as potential antitumor agents

Kandemirli, F.; Shvets, N.; Kovalishyn, V.; Dimoglo, A.

doi:10.1016/j.jmgm.2005.10.011

Combined electronic-topological and neural networks study of some hydroxysemicarbazides as potential antitumor agents

Atıf İçin Kopyala

Kandemirli F., Shvets N., Kovalishyn V., Dimoglo A.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING, cilt.25, sa.1, ss.30-36, 2006 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 25 Sayı: 1
Basım Tarihi: 2006
Doi Numarası: 10.1016/j.jmgm.2005.10.011
Dergi Adı: JOURNAL OF MOLECULAR GRAPHICS & MODELLING
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.30-36
Kocaeli Üniversitesi Adresli: Hayır

Özet

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. (c) 2005 Elsevier Inc. All rights reserved.