A multidimensional dataset for structure-based machine learning

被引：0

作者：

Holcomb, Matthew ^{[1
]}

Forli, Stefano ^{[1
]}

机构：

[1] Scripps Res, Dept Integrat Struct & Computat Biol, La Jolla, CA 92037 USA

来源：

NATURE COMPUTATIONAL SCIENCE | 2024年 / 4卷 / 05期

关键词：

D O I：

10.1038/s43588-024-00631-6

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

MISATO, a dataset for structure-based drug discovery combines quantum mechanics property data and molecular dynamics simulations on similar to 20,000 protein-ligand structures, substantially extends the amount of data available to the community and holds potential for advancing work in drug discovery.

引用

页码：318 / 319

页数：2

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