ChEMBL|药物发现数据集|药理学数据集

ChEMBL is a database of bioactive drug-like small molecules, it contains 2-D structures, calculated properties (e.g. logP, Molecular Weight, Lipinski Parameters, etc.) and abstracted bioactivities (e.g. binding constants, pharmacology and ADMET data). The data is abstracted and curated from the primary scientific literature, and cover a significant fraction of the SAR and discovery of modern drugs We attempt to normalise the bioactivities into a uniform set of end-points and units where possible, and also to tag the links between a molecular target and a published assay with a set of varying confidence levels. Additional data on clinical progress of compounds is being integrated into ChEMBL at the current time.

ChEMBL是一项生物活性药物类似小分子数据库，其中包含二维结构、计算属性（例如：对数偏倚、分子量、Lipinski参数等）以及抽象的生物活性（例如：结合常数、药理学和ADMET数据）。该数据从原始科学文献中提取并整理，涵盖了现代药物SAR（结构-活性关系）和发现过程中的大部分信息。我们力求将生物活性标准化为统一的终点和单位集合，并在可能的情况下，标记分子靶点与已发表实验之间的联系，并赋予不同置信水平的标签。目前，ChEMBL正在整合有关化合物临床进展的附加数据。