Quantitative Structure-Activity Relationship (QSAR)
QSARA computational modeling approach that correlates the chemical structure of molecules (described by molecular descriptors) with their biological activity using statistical or machine learning methods. QSAR models enable prediction of activity, toxicity, or ADMET properties for untested compounds. They are foundational in ligand-based drug design when no target structure is available.
예시
- Hansch analysis — classic QSAR using linear regression with logP and sigma
- Random forest QSAR for hERG channel toxicity prediction
- 3D-QSAR (CoMFA) — alignment-based method using steric/electrostatic fields
알고 계셨나요?
A computational modeling approach that correlates the chemical structure of molecules (described by molecular descriptors) with their biological activity using statistical or machine learning methods. QSAR models enable prediction of …