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- W4377094597 abstract "We describe the formalization of the reactive docking protocol, a method developed to model and predict reactions between small molecules and biological macromolecules. The method has been successfully used in a number of applications already, including recapitulating large proteomics datasets, performing structure-reactivity target optimizations and prospective virtual screenings. By modeling a near-attack conformation-like state, no QM calculations are required to model ligand and receptor geometries. Here, we present its generalization using a large dataset containing more than 400 ligand-target complexes, 8 nucleophilic modifiable residue types, and more than 30 warheads. The method correctly predicts the modified residue in ~85% of complexes and shows enrichments comparable to standard focused virtual screenings in ranking ligands. This performance supports this approach for the docking and screening of reactive ligands in virtual chemoproteomics and drug design campaigns." @default.
- W4377094597 created "2023-05-20" @default.
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- W4377094597 date "2023-05-19" @default.
- W4377094597 modified "2023-09-29" @default.
- W4377094597 title "Reactive Docking: a computational method for high-throughput virtual screenings of reactive species" @default.
- W4377094597 doi "https://doi.org/10.26434/chemrxiv-2023-19v1v" @default.
- W4377094597 hasPublicationYear "2023" @default.
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