Conformational control in structure-based drug design
作者： Yajun Zheng , Colin M. Tice , Suresh B. Singh
DOI: 10.1016/J.BMCL.2017.04.079
关键词:
摘要: In structure-based drug design, the basic goal is to design molecules that fit complementarily a given binding pocket. Since such computationally modeled may not adopt intended bound conformation outside pocket, one challenge ensure designed ligands similar low energy conformations both inside and of Computational chemistry methods conformational preferences small from PDB Cambridge Structural Database (CSD) can be used predict structures molecules. Herein, we review applications control in using selected examples recent medicinal literature. The main purpose highlight some intriguing features applied other discovery programs.
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