Computer-Assisted Selective Optimization of Side-Activities-from Cinalukast to a PPARα Modulator.
automation
nuclear receptors
peroxisome proliferator-activated receptors
virtual combinatorial library
Journal
ChemMedChem
ISSN: 1860-7187
Titre abrégé: ChemMedChem
Pays: Germany
ID NLM: 101259013
Informations de publication
Date de publication:
17 07 2019
17 07 2019
Historique:
received:
10
05
2019
pubmed:
30
5
2019
medline:
7
7
2020
entrez:
30
5
2019
Statut:
ppublish
Résumé
Automated computational analogue design and scoring can speed up hit-to-lead optimization and appears particularly promising in selective optimization of side-activities (SOSA) where possible analogue diversity is confined. Probing this concept, we employed the cysteinyl leukotriene receptor 1 (CysLT
Identifiants
pubmed: 31141287
doi: 10.1002/cmdc.201900286
doi:
Substances chimiques
Leukotriene Antagonists
0
Ligands
0
PPAR alpha
0
Receptors, Leukotriene
0
Small Molecule Libraries
0
Thiazoles
0
cinalukast
5E1O433QAI
leukotriene D4 receptor
LRF7RW46ID
Types de publication
Journal Article
Research Support, N.I.H., Extramural
Langues
eng
Sous-ensembles de citation
IM
Pagination
1343-1348Subventions
Organisme : NIGMS NIH HHS
ID : P41 GM103311
Pays : United States
Informations de copyright
© 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.