Investigating Polypharmacology through Targeting Known Human Neutrophil Elastase Inhibitors to Proteinase 3.

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:
26 Jan 2024
Historique:
medline: 26 1 2024
pubmed: 26 1 2024
entrez: 26 1 2024
Statut: aheadofprint

Résumé

Using a combination of multisite λ-dynamics (MSλD) together with

Identifiants

DOI: 10.1021/acs.jcim.3c01949 PMID: 38276895
pubmed: 38276895
doi: 10.1021/acs.jcim.3c01949
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Auteurs

Parveen Gartan (P)

Department of Chemistry, University of Bergen, Bergen 5020, Norway.
Computational Biology Unit, University of Bergen, Bergen 5020, Norway.

Fahimeh Khorsand (F)

Department of Biomedicine, University of Bergen, Bergen 5020, Norway.

Pushpak Mizar (P)

Department of Chemistry, University of Bergen, Bergen 5020, Norway.

Juha Ilmari Vahokovski (JI)

Core Facility for Biophysics, Structural Biology, and Screening, Department of Biomedicine, University of Bergen, Bergen 5020, Norway.

Luis F Cervantes (LF)

Department of Medicinal Chemistry, College of Pharmacy, University of Michigan, Ann Arbor, Michigan 48109, United States.

Bengt Erik Haug (BE)

Department of Chemistry, University of Bergen, Bergen 5020, Norway.
Centre for Pharmacy, University of Bergen, Bergen 5020, Norway.
ORCID: 0000-0003-3014-9538

Ruth Brenk (R)

Department of Biomedicine, University of Bergen, Bergen 5020, Norway.
ORCID: 0000-0002-6204-5488

Charles L Brooks (CL)

Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, United States.
Biophysics Program, University of Michigan, Ann Arbor, Michigan 48109, United States.
ORCID: 0000-0002-8149-5417

Nathalie Reuter (N)

Department of Chemistry, University of Bergen, Bergen 5020, Norway.
Computational Biology Unit, University of Bergen, Bergen 5020, Norway.
ORCID: 0000-0002-3649-7675

Classifications MeSH