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


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

JOURNAL OF MOLECULAR GRAPHICS & MODELLING, cilt.25, ss.30-36, 2006 (SCI İndekslerine Giren Dergi) identifier identifier identifier

  • Cilt numarası: 25 Konu: 1
  • Basım Tarihi: 2006
  • Doi Numarası: 10.1016/j.jmgm.2005.10.011
  • Dergi Adı: JOURNAL OF MOLECULAR GRAPHICS & MODELLING
  • Sayfa Sayıları: ss.30-36

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.