官方服务：
资源简介：
ligand and mesh graphs for others dataset
应用场景：
创建时间：
2022-08-15
相关数据集
CRYSTAL STRUCTURE OF SH2 IN COMPLEX WITH RU83876.
CRYSTAL STRUCTURE OF SH2 IN COMPLEX WITH RU83876. Descriptor: N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]-3,4-DIPHOSPHONOPHENYLALANINAMIDE, PROTO-ONCOGENE TYROSINE-PROTEIN KINASE SRC Au
Protein Data Bank Japan2023-08-16 更新40
Prediction of Protein–Ligand Binding Poses via a Combination of Induced Fit Docking and Metadynamics Simulations
Ligand docking is a widely used tool for lead discovery and binding mode prediction based drug discovery. The greatest challenges in docking occur when the receptor significantly reorganizes upon smal
Figshare2016-06-08 更新30
Structure-Based Optimization of Nonquaternary Reactivators of Acetylcholinesterase Inhibited by Organophosphorus Nerve Agents
Acetylcholinesterase (AChE), a key enzyme in the central and peripheral nervous systems, is the principal target of organophosphorus nerve agents. Quaternary oximes can regenerate AChE activity by dis
NIAID Data Ecosystem40
Spiroannulation of Oxindoles via Aryne and Alkyne Incorporation: Substituent-Diverted, Transition-Metal-Free, One-Pot Access to Spirooxindoles
A “product control via substrate design” strategy has been conceptualized and implemented to harness the potential of aryne and activated alkyne insertions into oxindoles to readily and efficiently fu
NIAID Data Ecosystem20
