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

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

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 p...

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Bibliographic Details
Main Authors: Benjamin P. Brown, Oanh Vu, Alexander R. Geanes, Sandeepkumar Kothiwale, Mariusz Butkiewicz, Edward W. Lowe, Ralf Mueller, Richard Pape, Jeffrey Mendenhall, Jens Meiler
Format: Article
Language:English
Published: Frontiers Media S.A. 2022-02-01
Series:Frontiers in Pharmacology
Subjects:
drug discovery
drug design
cheminformatics
open-source
deep neural network
QSAR
Online Access:https://www.frontiersin.org/articles/10.3389/fphar.2022.833099/full

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