Brown Benjamin P, Vu Oanh, Geanes Alexander R, Kothiwale Sandeepkumar, Butkiewicz Mariusz, Lowe Edward W, Mueller Ralf, Pape Richard, Mendenhall Jeffrey, Meiler Jens
Chemical and Physical Biology Program, Medical Scientist Training Program, Center for Structural Biology, Vanderbilt University, Nashville, TN, United States.
Department of Chemistry, Center for Structural Biology, Vanderbilt University, Nashville, TN, United States.
Front Pharmacol. 2022 Feb 21;13:833099. doi: 10.3389/fphar.2022.833099. eCollection 2022.
The BioChemical Library (BCL) cheminformatics toolkit is an application-based academic open-source software package designed to integrate traditional small molecule cheminformatics tools with machine learning-based quantitative structure-activity/property relationship (QSAR/QSPR) modeling. In this pedagogical article we provide a detailed introduction to core BCL cheminformatics functionality, showing how traditional tasks (e.g., computing chemical properties, estimating druglikeness) can be readily combined with machine learning. In addition, we have included multiple examples covering areas of advanced use, such as reaction-based library design. We anticipate that this manuscript will be a valuable resource for researchers in computer-aided drug discovery looking to integrate modular cheminformatics and machine learning tools into their pipelines.
生化库（BCL）化学信息学工具包是一个基于应用的学术开源软件包，旨在将传统小分子化学信息学工具与基于机器学习的定量构效/构性关系（QSAR/QSPR）建模相结合。在这篇教学文章中，我们详细介绍了BCL化学信息学的核心功能，展示了传统任务（例如计算化学性质、评估药物相似性）如何能够轻松地与机器学习相结合。此外，我们还纳入了多个涵盖高级应用领域的示例，如基于反应的库设计。我们预计，对于那些希望将模块化化学信息学和机器学习工具集成到其流程中的计算机辅助药物发现研究人员而言，本文将是一份宝贵的资源。
