Systemic evolutionary chemical space exploration for drug discovery.
Chemical space exploration
De novo drug design
Deep learning
Fragment-based drug discovery
PHGDH
Journal
Journal of cheminformatics
ISSN: 1758-2946
Titre abrégé: J Cheminform
Pays: England
ID NLM: 101516718
Informations de publication
Date de publication:
01 Apr 2022
01 Apr 2022
Historique:
received:
13
12
2021
accepted:
11
03
2022
entrez:
2
4
2022
pubmed:
3
4
2022
medline:
3
4
2022
Statut:
epublish
Résumé
Chemical space exploration is a major task of the hit-finding process during the pursuit of novel chemical entities. Compared with other screening technologies, computational de novo design has become a popular approach to overcome the limitation of current chemical libraries. Here, we reported a de novo design platform named systemic evolutionary chemical space explorer (SECSE). The platform was conceptually inspired by fragment-based drug design, that miniaturized a "lego-building" process within the pocket of a certain target. The key to virtual hits generation was then turned into a computational search problem. To enhance search and optimization, human intelligence and deep learning were integrated. Application of SECSE against phosphoglycerate dehydrogenase (PHGDH), proved its potential in finding novel and diverse small molecules that are attractive starting points for further validation. This platform is open-sourced and the code is available at http://github.com/KeenThera/SECSE.
Identifiants
pubmed: 35365231
doi: 10.1186/s13321-022-00598-4
pii: 10.1186/s13321-022-00598-4
pmc: PMC8973791
doi:
Types de publication
Journal Article
Langues
eng
Pagination
19Informations de copyright
© 2022. The Author(s).
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