2024
DOI: 10.1002/minf.202300316
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Chemical space exploration with Molpher: Generating and assessing a glucocorticoid receptor ligand library

M. Isabel Agea,
Ivan Čmelo,
Wim Dehaen
et al.

Abstract: Computational exploration of chemical space is crucial in modern cheminformatics research for accelerating the discovery of new biologically active compounds. In this study, we present a detailed analysis of the chemical library of potential glucocorticoid receptor (GR) ligands generated by the molecular generator, Molpher. To generate the targeted GR library and construct the classification models, structures from the ChEMBL database as well as from the internal IMG library, which was experimentally screened … Show more

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