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  • 08월 24일 19시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

The Lipophilic Moment Analysis Method with the SFED Model

등록일
2005년 8월 11일 14시 14분 57초
접수번호
0882
발표코드
24P136포 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
금 <발표Ⅱ>
발표형식
포스터
발표분야
생명화학
저자 및
공동저자
박성진, 노경태
연세대학교 생명공학과,
The Solvation Free Energy Density (SFED), a solvation model proposed by No et al. was developed to calculate a molecule’s total solvation free energy and its distribution in diverse solvent systems. Authors represented the SFED value at a point around the molecules using a linear combination of four basis functions that include the charge and polarizability terms of solution environment. As one application of the SFED model, they also explained the three dimensional logPo/w density (LPD) of a molecule with the same basis functional forms of the SFED model. The LogP density is considered as a kind of Molecular Lipophilicity Potential(MLP), and it provides unique molecular profile like the mass and the charge distribution by finding a center of expansion and analyzing principal moments. As a consequence, ‘Center of lipophilic dipole’ and two Lipophilic quadrupolar axis which are invariant to coordination translation and rotation are defined. These profiles are used successfully as unique 3D molecular descriptors in searching QSAR and QSPR relationship for CYP450 inhibitors’ activity and similarity.

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