domains / families / science / covalent-design

covalent-design

separate

Designs covalent inhibitors and warheads targeting cysteine, lysine, serine, threonine, tyrosine, and aspartate residues, with explicit handling of warhead reactivity (acrylamide, chloroacetamide, vinyl sulfone, sulfonyl fluoride, fluorosulfate, aldehyde, boronate, nitrile), reversibility (kinact/Ki, t_residence), glutathione (GSH) stability, intrinsic reactivity assays, and covalent docking (DOCKovalent, GOLD, HCovDock). Use when designing covalent inhibitors for targeted covalent inhibition (TCI), KRAS G12C-style approaches, or rationalizing covalent SAR.

When to use

• designing covalent inhibitors
• targeted covalent inhibition (TCI)
• KRAS G12C-style approaches
• rationalizing covalent SAR
• warhead reactivity analysis
• covalent docking
• intrinsic reactivity assays
• GSH stability assessment

When not to use

• warhead substructure filtering in non-covalent contexts
• non-covalent docking
• pose validation

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