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PL-PatchSurfer3: improved structure-based virtual screening for structure variation using 3D Zernike descriptors

Abstract Structure-based virtual screening (SBVS) is a widely used approach in in silico drug discovery, requiring a receptor structure or binding site to predict a ligand's binding pose and affinity. Consequently, the performance of SBVS depends on the protein’s conformation. The most common SBVS m...

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Principais autores: Woong-Hee Shin, Yuki Kagaya, Wonkyeong Jang, Daisuke Kihara
Format: Artigo
Sprog:Inglês
Udgivet: BMC 2026-05-01
Serier:Journal of Cheminformatics
Fag:
3D Zernike descriptors
Structure flexibility
Structure-based virtual screening
Molecular surface
Online adgang:https://doi.org/10.1186/s13321-026-01224-3
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