covalent-design

Design covalent inhibitors by targeting cysteine, lysine, serine, threonine, tyrosine, and aspartate residues using specific warhead chemistry. This process enables high selectivity and efficacy for targeted covalent inhibition of your chosen protein.

Test warhead reactivity and reversibility using in silico intrinsic reactivity assays against glutathione. This evaluates the electrophilic warhead chemistry's selectivity and reactivity profile before proceeding to covalent docking simulations.

Yes, you can use AutoDock Vina and GOLD for covalent docking, alongside DOCKovalent and HCovDock. These tools simulate the binding of acrylamide warheads and other chemistries to targeted residues in your protein.

Yes, RDKit and OpenEye are required dependencies for handling chemoinformatics and molecular visualization. They prepare the ligand structures and protein targets before running covalent docking with HCovDock or DOCKovalent.

Targeted covalent inhibition improves drug selectivity by forming a permanent bond with a specific residue like cysteine. This mechanism achieves high efficacy compared to reversible non-covalent binding approaches.

Various warhead chemistries, including acrylamide, are supported for cysteine-selective covalent inhibitor design. The skill handles the reactivity, reversibility, and selectivity of these warheads during the in silico docking process.