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Ligand Based CoMFA, CoMSIA and HQSAR Analysis of CCR5 Antagonists
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  • Ligand Based CoMFA, CoMSIA and HQSAR Analysis of CCR5 Antagonists
  • Ligand Based CoMFA, CoMSIA and HQSAR Analysis of CCR5 Antagonists
저자명
Gadhe. Changdev G.,Lee. Sung-Haeng,Madhavan. Thirumurthy,Kothandan. Gugan,Choi. Du-Bok,Cho. Seung-Joo
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2010년|31권 10호|pp.2761-2770 (10 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

In this study, we have developed QSAR models for a series of 38 piperidine-4-carboxamide CCR5 antagonists using CoMFA, CoMSIA and HQSAR methods. Developed models showed good statistics in terms of $q^2$ and $r^2$ values. Best predictions obtained with standard CoMFA model ($r^2$ = 0.888, $q^2$ = 0.651) and combined CoMSIA model ($r^2$ = 0.892, $q^2$ = 0.665) with electrostatics and H-bond acceptor parameter. The validity of developed models was assessed by test set of 9 compounds, which showed good predictive correlation coefficient for CoMFA (0.804) and CoMSIA (0.844). Bootstrapped analysis showed statistically significant and robust CoMFA (0.968) and CoMSIA (0.936) models. Best HQSAR model was obtained with a $q^2$ of 0.662 and $r^2$ of 0.936 using atom, connection, hydrogen, donor and acceptor as parameters and fragment size (7-10) with optimum number of 6 components. Predictive power of developed HQSAR model was proved by test set and it was found to be 0.728.