Chemical space exploration with Molpher: Generating and assessing a glucocorticoid receptor ligand library
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378050%3A_____%2F23%3A00604437" target="_blank" >RIV/68378050:_____/23:00604437 - isvavai.cz</a>
Result on the web
<a href="https://onlinelibrary.wiley.com/doi/10.1002/minf.202300316" target="_blank" >https://onlinelibrary.wiley.com/doi/10.1002/minf.202300316</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.26434/chemrxiv-2023-4jm5t" target="_blank" >10.26434/chemrxiv-2023-4jm5t</a>
Alternative languages
Result language
angličtina
Original language name
Chemical space exploration with Molpher: Generating and assessing a glucocorticoid receptor ligand library
Original language description
Computational exploration of chemical space is important in modern cheminformatics research as it can accelerate the discovery of new biologically active compounds. In this study, we present a detailed analysis of a chemical library generated by one of the available molecular generators, Molpher. A targeted library of potential glucocorticoid receptor (GR) ligands was generated, and its composition was compared with a reference library randomly sampling chemical space. A random forest was used to determine the biological activity of ligands, and its applicability domain, which is essential to consider when predicting the biological activity of newly designed compounds, was incorporated using conformal prediction. It was demonstrated that the GR ligand library is significantly enriched with GR ligands compared to the random library. Moreover, through prospective analysis, it was shown that Molpher could design compounds that were later experimentally verified as active on the GR. Finally, a set of 34 potential GR ligands was proposed.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10601 - Cell biology
Result continuities
Project
<a href="/en/project/LM2023052" target="_blank" >LM2023052: National Infrastructure for Chemical Biology</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
ChemRxiv
ISSN
2573-2293
e-ISSN
2573-2293
Volume of the periodical
43
Issue of the periodical within the volume
8
Country of publishing house
US - UNITED STATES
Number of pages
24
Pages from-to
e202300316
UT code for WoS article
001268141400001
EID of the result in the Scopus database
2-s2.0-85197786625