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#protein folding Open access Sep 2026

Multiparadigm Benchmark of Molecular Docking: From Physics to Co-Folding and Hybrid Models

This work systematically benchmarked several molecular docking tools representing all-atom models, highlighting the complementarity of AI-based approaches and methods based on physical sampling in all-atom models, in terms of their applicability range, and argues for the benefits of tighter integration.

Ao Xu, J. Lam, A. Nakano et al. · 0 citations
Open access Sep 2026

When DL-Based Prescreening Meets Synthon-Based Docking: Target-Adapting PharmacoNet via MEL-Steered Correction

As chemical libraries expand into the trillions of molecules, Virtual SYNthon Hierarchical Enumeration Screening (V-SYNTHES) has emerged as a leading strategy for making gigascale virtual screening computationally tractable. In V-SYNTHES, a Minimal Enumeration Library (MEL) of chemical fragments is docked against a tar...

Wen-Jin Liu, Yong-Chan Hong, Thomas Ku et al. · 0 citations

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