DLiP-PPI library: An integrated chemical database of small-to-medium-sized molecules targeting protein-protein interactions.
PMI
chemical library
database
drug design
physicochemical property
protein–protein interaction (PPI)
rule-of-4
Journal
Frontiers in chemistry
ISSN: 2296-2646
Titre abrégé: Front Chem
Pays: Switzerland
ID NLM: 101627988
Informations de publication
Date de publication:
2022
2022
Historique:
received:
05
11
2022
accepted:
09
12
2022
entrez:
26
1
2023
pubmed:
27
1
2023
medline:
27
1
2023
Statut:
epublish
Résumé
Protein-protein interactions (PPIs) are recognized as important targets in drug discovery. The characteristics of molecules that inhibit PPIs differ from those of small-molecule compounds. We developed a novel chemical library database system (DLiP) to design PPI inhibitors. A total of 32,647 PPI-related compounds are registered in the DLiP. It contains 15,214 newly synthesized compounds, with molecular weight ranging from 450 to 650, and 17,433 active and inactive compounds registered by extracting and integrating known compound data related to 105 PPI targets from public databases and published literature. Our analysis revealed that the compounds in this database contain unique chemical structures and have physicochemical properties suitable for binding to the protein-protein interface. In addition, advanced functions have been integrated with the web interface, which allows users to search for potential PPI inhibitor compounds based on types of protein-protein interfaces, filter results by drug-likeness indicators important for PPI targeting such as rule-of-4, and display known active and inactive compounds for each PPI target. The DLiP aids the search for new candidate molecules for PPI drug discovery and is available online (https://skb-insilico.com/dlip).
Identifiants
pubmed: 36700083
doi: 10.3389/fchem.2022.1090643
pii: 1090643
pmc: PMC9868583
doi:
Types de publication
Journal Article
Langues
eng
Pagination
1090643Informations de copyright
Copyright © 2023 Ikeda, Maezawa, Yonezawa, Shimizu, Tashiro, Kanai, Sugaya, Masuda, Inoue, Niimi, Masuya, Mizuguchi, Furuya and Osawa.
Déclaration de conflit d'intérêts
Author YM was employed by the company Udzuki Inc., TT was employed by the company Lifematics Co., Ltd. and SK, NS, YoM, NI, TN, KM, and TF were employed by the company PeptiDream Inc. The remaining authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest.
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