Towards the computational design of organic molecules with specified properties

In this work, we present and test a procedure for generating a chemical virtual library and its subsequent use to select molecular systems with desired properties. The library consists of molecular structures generated from a set of chemical fragments. As an example, we consider two tasks. The first...

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Bibliographic Details
Published in:	Structural chemistry Vol. 36; no. 2; pp. 723 - 738
Main Authors:	Zakharov, Anton B., Kyrpa, Mariia, Kyrychenko, Alexander V., Kovalenko, Sergiy M., Kalugin, Oleg N., Ivanov, Volodymyr V., Adamowicz, Ludwik
Format:	Journal Article
Language:	English
Published:	New York Springer US 01.04.2025 Springer Nature B.V
Subjects:	Biological activity Chemical reactors Chemistry Chemistry and Materials Science Computer Applications in Chemistry Consumers Digital libraries Molecular structure Mutation Neural networks Organic chemistry Papain Physical Chemistry Protease inhibitors Quasars Screening Theoretical and Computational Chemistry Virtual libraries Docking SARS-CoV-2 Organic dye QSAR Virtual combinatorial library TD-DFT
ISSN:	1040-0400, 1572-9001
Online Access:	Get full text
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