A MMGBSA variant (here referred to as Nwat-MMGBSA), based on the inclusion of a certain number of explicit water molecules (Nwat) during the calculations, has been tested on a set of 20 protein–protei

Figshare2016-09-20 更新50

Associated Data: RASPD+: Fast protein-ligand binding free energy prediction using simplified physicochemical features

蛋白质-配体结合预测

药物设计

Additional digital data to "RASPD+: Fast protein-ligand binding free energy prediction using simplified physicochemical features" (ChemRxiv preprint:https://doi.org/10.26434/chemrxiv.12636704). Associ

Zenodo2020-08-29 更新40

HiQBind Dataset

蛋白质-配体结合预测

药物发现计算模型

HiQBind, a protein-ligand binding dataset that contains 18,160 unique PDB entries with binding affinity annotations, 32,275 protein-ligand complexes structures refined by HiQBind-WF workflow.hiqbind.t

Figshare2025-02-22 更新80

Data for "Machine Learning Scoring Functions for Drug Discovery from Experimental and Computer-generated Protein-Ligand Structures: Towards Per-target Scoring Functions"

蛋白质-配体结合预测

药物发现评分函数

Data used in "Machine Learning Scoring Functions for Drug Discovery from Experimental and Computer-generated Protein-Ligand Structures: Towards Per-target Scoring Functions" by F. Pellicani, D. Dal Be

NIAID Data Ecosystem50

Calculated binding affinity for mutated Aβ peptides.

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