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  • 02월 22일 16시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

3D QSAR studies of ortho substituted azoles, as VEGFR2 (KDR) inhibitors using CoMFA and CoMSIA

등록일
2008년 2월 12일 14시 45분 38초
접수번호
0989
발표코드
33P239포 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
목 <발표Ⅱ>
발표형식
포스터
발표분야
의약화학
저자 및
공동저자
M. M. Neaz
한국과학기술 연구원(KIST),
Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were performed on ortho substituted azoles, as VEGFR2 inhibitors. Ligand molecular superimposition on the template structure was performed by database alignment method. The statistically significant model was established of 65 molecules, which were validated by a test set of nine compounds. The CoMFA model yielded a q2 = 0.587, non cross validated R2 of 0.848, F value of 55.885 and standard error of estimate = 0.255 while the CoMSIA model yielded the best predictive model with a q2 = 0.629, non cross validated R2 of 0.902, F value of 47.257 and standard error of estimate = 0.213. The contour maps obtained from 3D QSAR studies were appraised for activity trends for the analysis of the molecules.

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