From laptop to benchtop to bedside: structure-based drug design on protein targets.
From laptop to benchtop to bedside: structure-based drug design on protein targets.
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DOI：
10.2174/138161212799436386
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发表时间：
2012
影响因子：
3.1
通讯作者：
Zhang S
中科院分区：
文献类型：
--
作者：
Chen L;Morrow JK;Tran HT;Phatak SS;Du-Cuny L;Zhang S
As an important aspect of computer-aided drug design, structure-based drug design brought a new horizon to pharmaceutical development. This in silico method permeates all aspects of drug discovery today, including lead identification, lead optimization, ADMET prediction and drug repurposing. Structure-based drug design has resulted in fruitful successes drug discovery targeting protein-ligand and protein-protein interactions. Meanwhile, challenges, noted by low accuracy and combinatoric issues, may also cause failures. In this review, state-of-the-art techniques for protein modeling (e.g. structure prediction, modeling protein flexibility, etc.), hit identification/optimization (e.g. molecular docking, focused library design, fragment-based design, molecular dynamic, etc.), and polypharmacology design will be discussed. We will explore how structure-based techniques can facilitate the drug discovery process and interplay with other experimental approaches.
