ANI-CAS Antiviral Archive
收藏DataCite Commons2020-07-23 更新2024-07-13 收录
下载链接：
https://covid.molssi.org/dois/#isayev2
下载链接
链接失效反馈官方服务：
资源简介：
The dataset files contain low-energy conformers and tautomers for 20,306 from the CAS Antiviral database. Original ~50K molecules were filtered for duplicates and drug-likeness. A collection consists of 67,167 tautomeric structures and ~6.6M 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. [DOI: 10.26434/chemrxiv.11819268.v1 ] The ANI-2x potential is approaching the accuracy of high-level QM calculations (wB97x-D). For each conformer we list total energy, relative energy, and dipole-consistent partial atomic charges. (~5.3GB zip file comprised of SDF files)
提供机构：
Olexandr Isayev Lab
创建时间：
2020-05-26
