openadmet/ASAP_Polaris_OpenADMET_challenge

该数据集用于ASAP-Polaris-OpenADMET盲挑战赛，包含来自ASAP Discovery的SARS-CoV-2 / MERS-CoV主要蛋白酶抑制剂项目的效力、ADMET（吸收、分布、代谢、排泄和毒性）和晶体学数据。数据根据特定标准分为训练集和测试集，表格数据通过Set列标识，结构数据通过Train或Test前缀标识。实验数据由牛津大学、Diamond Light Source、魏茨曼科学研究所和Bienta等机构收集，涵盖晶体学条件、体外抑制实验和多种ADMET实验。

This repo contains the datasets used in the ASAP-Polaris-OpenADMET challenge, comprising Potency, ADMET and crystallography data from ASAP Discoverys SARS-CoV-2 / MERS-CoV main protease inhibitor program. Data is assigned to a train or test split based on criteria laid out in the preprint, with tabular data indicated in the Set column and structural data indicated with the prefix Train or Test. Experimental data collection includes crystallography experiments by the University of Oxford and Diamond Light Source, in-vitro inhibition assays by the Weizmann Institute of Science, and ADMET assays by Bienta.