Chemical reactivity refers to the propensity of a molecule or functional group to undergo chemical transformation in the presence of other substances or under specific conditions. In drug discovery, chemical reactions are important to understand for ligands that may form covalent bonds, as well as for the synthesis of ligands from building blocks. It is also important for understanding metabolic stability and potential toxicity. Enzymes catalyze chemical reactions. If a ligand binds an enzyme, it can undergo a chemical reaction that may lead to products that bind to non-specific targets. This could lead to unwanted side effects especially if a metabolite itself is reactive. If a ligand undergoes a metabolic chemical reaction, it can also no longer serve its initial function.
Importance in Computational Drug Discovery:
- Informs the design of molecules with optimal metabolic stability and reduced risk of reactive metabolite formation.
- Helps identify potential sites of covalent modification or off-target reactivity, reducing toxicity risks.
- Guides the selection of drug candidates with favorable synthetic accessibility and chemical robustness.
- Supports the prediction of metabolic pathways and drug–drug interactions.
- Enables virtual screening for covalent inhibitors and rational design of irreversible binders.
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