药效团
片段(逻辑)
药物发现
鉴定(生物学)
计算生物学
化学
立体化学
组合化学
计算机科学
生物
算法
生物化学
植物
作者
Rebecca L. Whitehouse,Wesam S. Alwan,O.V. Ilyichova,Ashley Taylor,Indu R. Chandrashekaran,Biswaranjan Mohanty,B.C. Doak,M.J. Scanlon
出处
期刊:RSC medicinal chemistry
[The Royal Society of Chemistry]
日期:2023-01-01
卷期号:14 (1): 135-143
被引量:1
摘要
Fragment-based drug design relies heavily on structural information for the elaboration and optimisation of hits. The ability to identify neighbouring binding hot spots, energetically favourable interactions and conserved binding motifs in protein structures through X-ray crystallography can inform the evolution of fragments into lead-like compounds through structure-based design. The composition of fragment libraries can be designed and curated to fit this purpose and herein, we describe and compare screening libraries containing compounds comprising between 2 and 18 heavy atoms. We evaluate the properties of the compounds in these libraries and assess their ability to probe protein surfaces for binding hot spots.
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