Drug resistance is the reduction in effectiveness of a drug in curing a disease or condition, often due to genetic mutations or adaptive changes in the target organism, protein, or cell. It is a major challenge in infectious diseases, cancer and autoimmune disorders. Resistance mechanisms include changes in the target protein, increased expression of efflux pumps or degrading enzymes, or compensation through alternative pathways. In the context of computational drug discovery, understanding and predicting drug resistance mechanisms is crucial for designing next-generation or combination therapeutics that can overcome or avoid resistance.
Importance in Computational Drug Discovery:
- Guides the design of drugs that retain efficacy against resistant strains, variants, or mutants.
- Enables prediction and modeling of resistance-conferring mutations in pathogens, cancer cells, or target proteins.
- Supports virtual screening and structure-based design of molecules with improved resistance profiles.
- Facilitates the identification of resistance hotspots and allosteric sites for alternative targeting.
- Informs drug combination strategies and polypharmacology approaches to suppress or delay resistance development.
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