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, YAHYA; Aslan, Ertugrul; TÜRKMENOĞLU, Burçin; Su, Ekrem

doi:10.2174/1573409914666180514093543

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., TÜRKMENOĞLU B., Su E. M.

CURRENT COMPUTER-AIDED DRUG DESIGN, vol.14, no.3, pp.207-220, 2018 (SCI-Expanded, Scopus)

Publication Type: Article / Article
Volume: 14 Issue: 3
Publication Date: 2018
Doi Number: 10.2174/1573409914666180514093543
Journal Name: CURRENT COMPUTER-AIDED DRUG DESIGN
Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Page Numbers: pp.207-220
Keywords: Descriptor, 4D-QSAR, klopman index, sulfone derivatives, antibacterial activities, MCET, MOLECULAR SIMILARITY, EQUATORIAL ISOMERS, QSAR, CONFORMERS, INHIBITORS, REGRESSION, SEPARATION, DIVERSITY, PROTEINS, BINDING
Erciyes University Affiliated: Yes

Abstract

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.