Author

Emil Zak

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Preprint Jul 2026

BCover: An Electronic Structure-Based Scoring Suite for Reaction-Aware Covalent Docking

Covalent virtual screening requires ranking compounds according to both noncovalent recognition and their ability to adopt a reaction-competent geometry with an appropriately reactive warhead. Here, we introduce BCover, a reaction-aware scoring suite that combines pre-reactive docking with quantum-chemistry-derived lig...

Emil Zak, M. Szczepanik · 0 citations