The escalating costs and high failure rates have decelerated the pace of drug development, which amplifies the research interests in developing combinatorial/repurposed drugs and understanding off-target adverse drug reaction (ADR). In other words, it is demanded to delineate the molecular atlas and pharma-information for the combinatorial/repurposed drugs and off-target interactions. However, such invaluable data were inadequately covered by existing databases. In this study, a major update was thus conducted to the DrugMAP, which accumulated (a) 20831 combinatorial drugs and their interacting atlas involving 1583 pharmacologically important molecules; (b) 842 repurposed drugs and their interacting atlas with 795 molecules; (c) 3260 off-targets relevant to the ADRs of 2731 drugs and (d) various types of pharmaceutical information, including diverse ADMET properties, versatile diseases, and various ADRs/off-targets. With the growing demands for discovering combinatorial/repurposed therapies and the rapidly emerging interest in AI-based drug discovery, DrugMAP was highly expected to act as an indispensable supplement to existing databases facilitating drug discovery, which was accessible at: https://idrblab.org/drugmap/.

中文翻译：

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DrugMAP 2.0：所有药物的分子图谱和药物信息


不断上升的成本和高失败率减缓了药物开发的步伐，这放大了对开发组合/再利用药物和了解脱靶药物不良反应 （ADR） 的研究兴趣。换句话说，需要为组合/再利用药物和脱靶相互作用描绘分子图谱和药物信息。然而，现有数据库并未充分涵盖这些宝贵的数据。因此，在这项研究中，对 DrugMAP 进行了重大更新，它积累了 （a） 20831 种组合药物及其相互作用的图谱，涉及 1583 个药理学上重要的分子;（b） 842 种再利用药物及其与 795 个分子的相互作用图谱;（c） 与 2731 种药物的 ADR 相关的 3260 个脱靶，以及 （d） 各种类型的药物信息，包括不同的 ADMET 特性、多种疾病和各种 ADR/脱靶。随着对发现组合/再利用疗法的需求不断增长，以及对基于 AI 的药物发现的兴趣迅速出现，DrugMAP 被高度期望成为促进药物发现的现有数据库不可或缺的补充，该数据库可在以下网址访问：https://idrblab.org/drugmap/。