BindingDB

BindingDB 是一个公开的、可通过网络访问的分子识别数据库，专注于收录通过实验测量的小分子与蛋白质之间的结合亲和力数据，重点涉及被视为候选药物靶点的蛋白质与类药小分子的相互作用。该数据库由加州大学圣地亚哥分校 Michael K. Gilson 教授团队维护，目前包含约 320 万条结合数据，涵盖超过 1.4 万种蛋白质靶标和 140 万种化合物。数据来源包括科学文献、专利、PubChem 以及 ChEMBL 等，测量技术涵盖酶抑制动力学、等温滴定量热法、核磁共振等。BindingDB 支持药物发现、构效关系分析、计算化学方法验证、人工智能模型训练及化学生物学研究，是药物化学与计算化学领域的重要数据资源。

BindingDB is a public, web-accessible molecular recognition database focused on experimentally measured binding affinity data between small molecules and proteins, with a particular emphasis on interactions between proteins regarded as drug discovery targets and drug-like small molecules. This database is maintained by the team led by Professor Michael K. Gilson at the University of California, San Diego. Currently, it contains approximately 3.2 million binding entries, covering over 14,000 protein targets and 1.4 million compounds. Its data sources include scientific literature, patents, PubChem, ChEMBL and other resources. The measurement techniques employed include enzyme inhibition kinetics, isothermal titration calorimetry, nuclear magnetic resonance and other methods. BindingDB supports drug discovery, structure-activity relationship analysis, computational chemistry method validation, artificial intelligence model training and chemical biology research, serving as a pivotal data resource in the fields of medicinal chemistry and computational chemistry.

搜集汇总

背景与挑战

背景概述

BindingDB是一个公开的分子识别数据库，专注于收录小分子与蛋白质结合亲和力的实验数据，涵盖约320万条数据、140万种化合物和1.14万个靶标。它由加州大学圣地亚哥分校维护，支持药物发现、AI模型训练等研究与应用。