CReM: chemically reasonable mutations framework for structure generation
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15110%2F20%3A73604215" target="_blank" >RIV/61989592:15110/20:73604215 - isvavai.cz</a>
Result on the web
<a href="https://jcheminf.biomedcentral.com/articles/10.1186/s13321-020-00431-w" target="_blank" >https://jcheminf.biomedcentral.com/articles/10.1186/s13321-020-00431-w</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1186/s13321-020-00431-w" target="_blank" >10.1186/s13321-020-00431-w</a>
Alternative languages
Result language
angličtina
Original language name
CReM: chemically reasonable mutations framework for structure generation
Original language description
The drug-like chemical space is vastly enormous—its size estimates in ~ 1033 compounds [1]. In the nearest future, it will be impossible to enumerate this space or perform any kind of exhaustive search. Therefore, methods and strategies to explore this space effectively attract vivid research interest. One of the popular strategies is de novo design—model-driven generation of new chemical structures with promising predicted properties [2, 3]. Two major strategies of structure generation exist: (i) iterative generation of structures to fit model predictions and (ii) generation of structures having a desirable set of properties directly by machine learning (ML) models (e.g. inverse QSAR or generative neural networks).
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
10608 - Biochemistry and molecular biology
Result continuities
Project
<a href="/en/project/LTARF18013" target="_blank" >LTARF18013: Improve the output of primary screening of biologically active compounds using computational models</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Cheminformatics
ISSN
1758-2946
e-ISSN
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Volume of the periodical
12
Issue of the periodical within the volume
1
Country of publishing house
GB - UNITED KINGDOM
Number of pages
18
Pages from-to
"nestránkováno"
UT code for WoS article
000529886700002
EID of the result in the Scopus database
2-s2.0-85085363600