The therapeutic index (TI) is a quantitative measure that compares the amount of a therapeutic agent that causes the desired effect to the amount that causes toxicity. It is typically expressed as the ratio of the toxic dose (TD50 or LD50) to the effective dose (ED50) in a given population. A higher TI indicates a greater margin of safety for a drug.
Importance in Computational Drug Discovery:
- Guides the selection and optimization of drug candidates with favorable safety profiles.
- Informs early-stage in silico screening by prioritizing compounds with predicted high efficacy and low toxicity.
- Supports risk assessment and decision-making throughout the drug development pipeline.
- Enables computational modeling of dose-response relationships, integrating pharmacodynamics, pharmacokinetics and toxicology data.
- Facilitates virtual screening campaigns that incorporate both efficacy and toxicity endpoints.
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