4D-QSAR studies using a new descriptor of the klopman index: Antibacterial activities of sulfone derivatives containing 1, 3, 4-oxadiazole moiety based on MCET model


Güzel Y., Aslan E., Turkmenoglu B. , Su E. M.

Current Computer-Aided Drug Design, cilt.14, ss.207-220, 2018 (SCI Expanded İndekslerine Giren Dergi) identifier identifier identifier

  • Cilt numarası: 14
  • Basım Tarihi: 2018
  • Doi Numarası: 10.2174/1573409914666180514093543
  • Dergi Adı: Current Computer-Aided Drug Design
  • Sayfa Sayıları: ss.207-220

Özet

Introduction: In this paper, we have introduced a new atomic descriptor with Klopman index to determine the local reactive sites of the molecular systems during electrophilic, and nucleophilic attacks. This index, similar to other local reactivity descriptors but more advanced, has been used as a realistic descriptor to discover new aspects of molecular structure.