Toward Reducing hERG Affinities for DAT Inhibitors with a Combined Machine Learning and Molecular Modeling Approach.
Journal
Journal of chemical information and modeling
ISSN: 1549-960X
Titre abrégé: J Chem Inf Model
Pays: United States
ID NLM: 101230060
Informations de publication
Date de publication:
27 09 2021
27 09 2021
Historique:
pubmed:
24
8
2021
medline:
27
10
2022
entrez:
23
8
2021
Statut:
ppublish
Résumé
Psychostimulant drugs, such as cocaine, inhibit dopamine reuptake via blockading the dopamine transporter (DAT), which is the primary mechanism underpinning their abuse. Atypical DAT inhibitors are dissimilar to cocaine and can block cocaine- or methamphetamine-induced behaviors, supporting their development as part of a treatment regimen for psychostimulant use disorders. When developing these atypical DAT inhibitors as medications, it is necessary to avoid off-target binding that can produce unwanted side effects or toxicities. In particular, the blockade of a potassium channel, human
Identifiants
pubmed: 34420294
doi: 10.1021/acs.jcim.1c00856
pmc: PMC9593962
mid: NIHMS1843202
doi:
Substances chimiques
Dopamine Plasma Membrane Transport Proteins
0
Ether
0F5N573A2Y
Cocaine
I5Y540LHVR
Types de publication
Journal Article
Research Support, N.I.H., Intramural
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
4266-4279Subventions
Organisme : NIDA NIH HHS
ID : K02 DA000389
Pays : United States
Organisme : Intramural NIH HHS
ID : Z01 DA000389
Pays : United States
Organisme : Intramural NIH HHS
ID : ZIA DA000606
Pays : United States
Organisme : CIHR
ID : FRN-CIHR: 156236
Pays : Canada
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