DataSheet4_Introduction to the BioChemical Library (BCL): An Application-Based Open-Source Toolkit for Integrated Cheminformatics and Machine Learning in Computer-Aided Drug Discovery.docx

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.

生物化学库（BioChemical Library，BCL）化学信息学（cheminformatics）工具包是一款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）建模进行整合。在本教学性文章中，我们详细介绍了BCL核心化学信息学功能，展示了诸如计算化学属性、评估成药性（druglikeness）等传统任务如何便捷地与机器学习相结合。此外，我们还提供了多个涵盖高级应用场景的示例，例如基于反应的库设计。我们预计本文将为那些希望将模块化化学信息学与机器学习工具整合入研究工作流程的计算机辅助药物发现（computer-aided drug discovery）领域研究者提供宝贵的参考资源。