问题：求 J.Med.Chem ,41 (14), 2553 -2564, 1998.全文,定加分!
类型：求助 (悬赏分:3分)
提问：lizhi
等级：▲
版块：计算化学资源()
信誉：50%
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时间：2006-07-27 16:14:01 编辑加入/取消收藏订制/取消短消息举报该贴

Three-Dimensional Quantitative Similarity-Activity Relationships (3D QSiAR) from SEAL Similarity Matrices
Hugo Kubinyi,* Fred A. Hamprecht, and Thomas Mietzner
Main Laboratory, BASF AG, D-67056 Ludwigshafen, Germany, and Department of Chemistry, Swiss Federal Institute of Technology (ETH), Zurich, Switzerland
Received October 27, 1997
Abstract:
The program SEAL is suited to describe the electrostatic, steric, hydrophobic, and hydrogen bond donor and acceptor similarity of different molecules in a quantitative manner. Similarity scores AF can be calculated for pairs of molecules, using either a certain molecular property or a sum of weighted properties. Alternatively, their mutual similarity can be derived from distances d or covariances c between SEAL-based property fields that are calculated in a regular grid. For a set of N chemically related molecules, such values form an N × N similarity matrix which can be correlated with biological activities, using either regression analysis and an appropriate variable selection procedure or partial least-squares (PLS) analysis. For the Cramer steroid data set, the test set predictivities (r2pred = 0.53-0.84) of different PLS models, based on a weighted sum of molecular properties, are superior to published results of CoMFA and CoMSIA studies (r2pred = 0.31-0.40), regardless of whether a common alignment or individual, pairwise alignments of all molecules are used in the calculation of the similarity matrices. Training and test set selections have a significant influence on the external predictivities of the models. Although the SEAL similarity score between two molecules is a single number, its value is based on the 3D properties of both molecules. The term 3D quantitative similarity-activity analyses (3D QSiAR) is proposed for approaches which correlate 3D structure-derived similarity matrices with biological activities.

回复人：haiwenwang,▲ (chemistry^_^) 时间：2006-07-27 19:30:47 编辑	1楼
已发到你的邮箱里注意查收！

回复人：lizhi,▲ (药物分子设计) 时间：2006-08-02 08:59:20 编辑	2楼
我不知道为什么不能给五分,可能我级别太低吧.想请教一下,怎么查到的?我怎么找不到免费的.

得分人：haiwenwang-3,

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