Software for accurate prediction of protein-ligand binding affinity can be a key enabling tool for small molecule drug discovery. Free energy perturbation (FEP) is a computational technique that can b

NIAID Data Ecosystem60

Docking and Free Energy Perturbation Studies of Ligand Binding in the Kappa Opioid Receptor

分子对接

自由能微扰计算

The kappa opioid receptor (KOR) is an important target for pain and depression therapeutics that lack harmful and addictive qualities of existing medications. We present a model for the binding of mor

NIAID Data Ecosystem50

T4 Lysozyme L99A - benzylacetate - cryo

蛋白质结构解析

分子结合预测

T4 Lysozyme L99A - benzylacetate - cryo Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... Authors: Fischer, M, Bradford, S.Y.C. Deposit date: 2020-12-17 Rel

Protein Data Bank Japan2023-10-18 更新20

T4 Lysozyme L99A - toluene - cryo

蛋白质晶体结构解析

分子结合预测

T4 Lysozyme L99A - toluene - cryo Descriptor: Endolysin, TOLUENE Authors: Fischer, M, Bradford, S.Y.C. Deposit date: 2020-12-17 Release date: 2021-10-27 Last modified: 2023-10-18 Method: X-RAY DIFFRAC

Protein Data Bank Japan2023-10-18 更新60

Empowering Graph Neural Networks for Real-World Tasks

图神经网络

分子结合预测

Numerous types of real-world data can be naturally represented as graphs, such as social networks, trading networks, and biological molecules. This highlights the need for effective graph representati

Figshare2024-05-09 更新50

FEP benchmark CDK8 FEP+ fmp and trajectory files

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