对接(动物)
配体(生物化学)
虚拟筛选
蛋白质-配体对接
寻找对接的构象空间
化学
立体化学
计算机科学
结晶学
蛋白质结构
受体
生物化学
药效团
医学
护理部
作者
Matthew P. Repasky,Mee Shelley,Richard A. Friesner
标识
DOI:10.1002/0471250953.bi0812s18
摘要
Glide is a ligand docking program for predicting protein-ligand binding modes and ranking ligands via high-throughput virtual screening. Glide utilizes two different scoring functions, SP and XP GlideScore, to rank-order compounds. Three modes of sampling ligand conformational and positional degrees of freedom are available to determine the optimal ligand orientation relative to a rigid protein receptor geometry. This unit presents protocols for flexible ligand docking with Glide, optionally including ligand constraints or ligand molecular similarities.
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