基诺美
药物发现
计算生物学
变构调节
药物开发
蛋白质组
药品
配体(生物化学)
药物靶点
蛋白质-蛋白质相互作用
蛋白质配体
化学
生物
计算机科学
药理学
生物信息学
激酶
生物化学
受体
作者
Zheng Zhao,Philip E. Bourne
标识
DOI:10.26434/chemrxiv-2022-b0zq0
摘要
Determining protein-ligand interaction characteristics and mechanisms is critical in the drug discovery process. Here we review recent progress and successful applications of a systematic protein-ligand interaction fingerprint (IFP) approach for investigating proteome-wide protein-ligand interactions for drug development. Specifically, we review the use of this IFP approach for revealing polypharmacology across the whole kinome, predicting promising targets from which to design allosteric inhibitors and covalent kinase inhibitors, uncovering the binding mechanisms of drugs of interest, and demonstrating resistant mechanisms of specific drugs. Together, we demonstrate that the IFP strategy is efficient and practical for drug design research and development in the current era of big data.
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