Drug similarity studies are driven by the hypothesis that similar drugs should display similar therapeutic actions and thus can potentially treat a similar constellation of diseases. Drug–drug similarity has been derived by variety of direct and indirect sources of evidence and frequently shown high predictive power in discovering validated repositioning candidates as well as other in-silico drug development applications. Yet, existing resources either have limited coverage or rely on an individual source of evidence, overlooking the wealth and diversity of drug-related data sources. Hence, there has been an unmet need for a comprehensive resource integrating diverse drug-related information to derive multi-evidenced drug–drug similarities. We addressed this resource gap by compiling heterogenous information for an exhaustive set of small-molecule drugs (total of 10 367 in the current version) and systematically integrated multiple sources of evidence to derive a multi-modal drug–drug similarity network. The resulting database, ‘DrugSimDB’ currently includes 238 635 drug pairs with significant aggregated similarity, complemented with an interactive user-friendly web interface (http://vafaeelab.com/drugSimDB.html), which not only enables database ease of access, search, filtration and export, but also provides a variety of complementary information on queried drugs and interactions. The integration approach can flexibly incorporate further drug information into the similarity network, providing an easily extendable platform. The database compilation and construction source-code has been well-documented and semi-automated for any-time upgrade to account for new drugs and up-to-date drug information.

中文翻译：

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用于计算机内药物重新定位及其他方面的综合综合药物相似性资源。

药物相似性研究的假设是相似的药物应该表现出相似的治疗作用，因此可以潜在地治疗一组相似的疾病。药物之间的相似性来源于各种直接和间接的证据来源，并且在发现经过验证的重新定位候选物以及其他电子计算机方面经常显示出很高的预测能力药物开发应用。然而，现有资源要么覆盖范围有限，要么依赖于单独的证据来源，忽视了与毒品相关的数据来源的丰富性和多样性。因此，对整合各种药物相关信息以推导出多证据的药物-药物相似性的综合资源的需求尚未得到满足。我们通过为一组详尽的小分子药物（当前版本共有 10 367 个）编译异质信息来解决这一资源缺口，并系统地整合多个证据来源以推导出多模式药物-药物相似性网络。由此产生的数据库“DrugSimDB”目前包括 238635 个具有显着聚合相似性的药物对，并辅以交互式用户友好的网络界面 (http://vafaeelab.com/drugSimDB.html)，这不仅使数据库易于访问、搜索、过滤和导出，而且还提供有关查询药物和相互作用的各种补充信息。集成方法可以灵活地将更多的药物信息整合到相似性网络中，提供一个易于扩展的平台。数据库编译和构建源代码已被充分记录和半自动化，可随时升级以考虑新药和最新药物信息。