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Volsurf Analysis of Carbapenem Antibiotics

등록일
2005년 2월 17일 17시 07분 32초
접수번호
1057
발표코드
토25I10구 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
토 11시 : 45분
발표형식
구두발표
발표분야
의약화학
저자 및
공동저자
D.M.K.reddy, 배애님, 고훈영, 차주환, 조용서, 유경호, 김동진
한국과학기술연구원(KIST),
Classical Volsurf approach was applied to a set of 70 carbapenem compounds acting as antibiotics. Antibacterial activity of S.aureus SG 511 and E.coli 078 representing Gram positive and Gram negative bacteria respectively was used for the analysis. The score plots obtained from Principal Component Analysis showed clustering of compounds according to the activity and their loading plots explained the Volsurf descriptors responsible for the separation or peculiar behavior of these compounds. Partial Least Square analysis yielded a 7 component model for S.aureus with a cross validated r2 (q2) value of 0.684 and conventional r2 value of 0.883 and for E.coli it is a 6 component model with cross validated r2 (q2) value of 0.514 and conventional r2 value of 0.756. Both the PCA and PLS models were validated by an external test set of 15 compounds. All the compounds of the test set were fairly predicted with residual values less than one log unit. Comparatively activity data of S.aureus (Gram positive) was better explained than E.coli (Gram negative) by these models.

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