Chemoinformatics-based enumeration of chemical libraries: a tutorial

Virtual compound libraries are increasingly being used in computer-assisted drug discovery applications and have led to numerous successful cases. This paper aims to examine the fundamental concepts of library design and describe how to enumerate virtual libraries using open source tools. To exempli...

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Bibliographic Details
Published in:	Journal of cheminformatics Vol. 12; no. 1; pp. 64 - 25
Main Authors:	Saldívar-González, Fernanda I., Huerta-García, C. Sebastian, Medina-Franco, José L.
Format:	Journal Article
Language:	English
Published:	Cham Springer International Publishing 27.10.2020 BioMed Central Ltd Springer Nature B.V BMC
Subjects:	Acetylcholinesterase Applications Challenges Chemical enumeration Chemical reactions Chemistry Chemistry and Materials Science Chemists Chemoinformatics Combinatorial analysis Combinatorial libraries Computational Biology/Bioinformatics Computer Applications in Chemistry Digital libraries Documentation and Information in Chemistry DOS synthesis Drug design Drug discovery Education Educational Enumeration Enzyme inhibitors In Silico Structure Generation: Recent Developments Lactams Reagents Theoretical and Computational Chemistry Virtual libraries Combinatorial libraries DOS synthesis Education Drug design Chemical enumeration KNIME Chemoinformatics Python
ISSN:	1758-2946, 1758-2946
Online Access:	Get full text
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