The importance of discerning shape in molecular pharmacology.
The importance of discerning shape in molecular pharmacology.
复制标题
DOI：
10.1016/j.tips.2008.12.001
复制
发表时间：
2009-03
影响因子：
13.8
通讯作者：
Ekins S
中科院分区：
文献类型：
--
作者：
Kortagere S;Krasowski MD;Ekins S
形状是一个基本上重要的分子特征，其通常决定化合物在与优选和非优选生物靶标的分子相互作用方面的命运。小分子-蛋白质、肽-受体、抗原-抗体和蛋白质-蛋白质相互作用中结合的互补性是生命和存活的关键，也是靶向具有生物活性的分子的关键。我们回顾了形状在各种生物系统中的应用，如底物识别，配体特异性/选择性和抗体识别的计算方法，如对接，定量构效关系，分类模型和相似性搜索算法的背景下。这些计算机药理学方法最近已经证明了确定药物发现、虚拟筛选和预测毒理学中分子形状的重要性和适用性。最近发表的研究结果表明，形状和基于形状的描述符至少与其他传统的分子描述符一样有用。
Shape is a fundamentally important molecular feature that often determines the fate of a compound in terms of molecular interactions with preferred and non-preferred biological targets. Complementarity of binding in small molecule-protein, peptide-receptor, antigen-antibody and protein-protein interactions is key to life and survival, but also to targeting molecules with bioactivity. We review the application of shape in various biological systems such as substrate recognition, ligand specificity / selectivity and antibody recognition in the context of computational methods such as docking, quantitative structure activity relationships, classification models and similarity search algorithms. These in silico pharmacology methods have recently demonstrated the importance and applicability of determining molecular shape in drug discovery, virtual screening and predictive toxicology. The results from recently published studies show that shape and shape-based descriptors are at least as useful as other traditional molecular descriptors.
登录
查看更多内容
影响因子：
5.6
作者：
Ebalunode, Jerry Osagie;Ouyang, Zheng;Zheng, Weifan
通讯作者：
Zheng, Weifan
影响因子：
7.3
作者：
Cramer, RD;Poss, MA;Valentine, MT
通讯作者：
Valentine, MT
影响因子：
5.6
作者：
Coleman, Ryan G.;Sharp, Kim A.
通讯作者：
Sharp, Kim A.
影响因子：
3.5
作者：
Breneman, CM;Sundling, CM;Embrechts, MJ
通讯作者：
Embrechts, MJ
影响因子：
4.3
作者：
Arduini, Fabiana;Amine, Aziz;Palleschi, Giuseppe
通讯作者：
Palleschi, Giuseppe