ANI-FDA Drugs Archive
收藏DataCite Commons2020-07-23 更新2024-07-13 收录
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资源简介：
The dataset files contain low-energy conformers and tautomers of 6,433 FDA approved & investigational drugs. A collection consists of 32,036 tautomeric structures and ~3M conformers. After extensive sampling, for every tautomer we found low laying conformers within approx. 6 kcal/mol window using ANI-2x neural-network molecular potential. The ANI-2x potential is approaching the accuracy of high-level QM calculations (wB97x-D). [DOI: 10.26434/chemrxiv.11819268.v1 ] For each conformer we list total energy, relative energy, and dipole-consistent partial atomic charges. (~2.1GB zip file comprised of SDF files)
提供机构：
Olexandr Isayev Lab
创建时间：
2020-05-26
