Virtual Screening Strategy to Identify Retinoic Acid-Related Orphan Receptor γt Modulators

Molecular docking is a key method used in virtual screening (VS) campaigns to identify small-molecule ligands for drug discovery targets. While docking provides a tangible way to understand and predict the protein-ligand complex formation, the docking algorithms are often unable to separate active l...

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Autori principali:	Elmeri M. Jokinen, Miika Niemeläinen, Sami T. Kurkinen, Jukka V. Lehtonen, Sakari Lätti, Pekka A. Postila, Olli T. Pentikäinen, Sanna P. Niinivehmas
Natura:	Artigo
Lingua:	Inglês
Pubblicazione:	MDPI AG 2023-04-01
Serie:	Molecules
Soggetti:	molecular docking docking rescoring negative image-based rescoring (R-NiB) brute force negative image-based optimization (BR-NiB) pharmacophore (PHA) filtering retinoic acid receptor-related orphan receptor gamma t (RORγt)
Accesso online:	https://www.mdpi.com/1420-3049/28/8/3420
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