Qualitative Prediction of Ligand Dissociation Kinetics from Focal Adhesion Kinase Using Steered Molecular Dynamics

Most early-stage drug discovery projects focus on equilibrium binding affinity to the target alongside selectivity and other pharmaceutical properties. Since many approved drugs have nonequilibrium binding characteristics, there has been increasing interest in optimizing binding kinetics early in th...

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書誌詳細

出版年:	Life
主要な著者:	Justin Spiriti, Chung F. Wong
フォーマット:	論文
言語:	英語
出版事項:	MDPI AG 2021-01-01
主題:	focal adhesion kinase drug-binding kinetics free energy methods umbrella sampling steered molecular dynamics
オンライン･アクセス:	https://www.mdpi.com/2075-1729/11/2/74