Author:
Brown Benjamin P.,Vu Oanh,Geanes Alexander R.,Kothiwale Sandeepkumar,Butkiewicz Mariusz,Lowe Edward W.,Mueller Ralf,Pape Richard,Mendenhall Jeffrey,Meiler Jens
Abstract
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.
Subject
Pharmacology (medical),Pharmacology
Reference76 articles.
1. Recent Advances in Ligand-Based Drug Design: Relevance and Utility of the Conformationally Sampled Pharmacophore Approach;Acharya;Curr. Comput. Aided Drug Des.,2011
2. The Properties of Known Drugs. 1. Molecular Frameworks;Bemis;J. Med. Chem.,1996
3. Discovery and Characterization of ML398, a Potent and Selective Chiral Morpholine Based Antagonist of the Dopamine 4 (D4) Receptor;Berry,2010
4. Quantifying the Chemical beauty of Drugs;Bickerton;Nat. Chem.,2012
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