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.
| Identifer | oai:union.ndltd.org:DRESDEN/oai:qucosa:de:qucosa:84559 |
| Date | 04 April 2023 |
| Creators | Brown, Benjamin P., Vu, Oanh, Geanes, Alexander R., Kothiwale, Sandeepkumar, Butkiewicz, Mariusz, Lowe Jr., Edward W., Mueller, Ralf, Pape, Richard, Mendenhall, Jeffrey, Meiler, Jens |
| Publisher | Frontiers Research Foundation |
| Source Sets | Hochschulschriftenserver (HSSS) der SLUB Dresden |
| Language | English |
| Detected Language | English |
| Type | info:eu-repo/semantics/publishedVersion, doc-type:article, info:eu-repo/semantics/article, doc-type:Text |
| Rights | info:eu-repo/semantics/openAccess |
| Relation | 1663-9812, 833099 |
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