The precise arrangement of atoms, groups, or functionalities in a small molecule required for specific interactions with its biological target and its activity.
Specific binding to biological targets, mostly proteins, is a necessary but not sufficient requirement for the biological activity of small molecules and their ability to ultimately become drugs (small molecular drugs). Pharmacological parameters (pharmacokinetics/pharmacodynamics) and ADMET properties (absorption, distribution, metabolism, excretion, toxicity, ADMET screen) are equally important determinants for synthetic compounds or natural molecules to become drug candidates. However, specific target-ligand interactions (druggable target) are a prerequisite of inhibitory, antagonistic, or agonistic effects of small molecules. The discovery of such interactions and their exploration present an essential starting point for drug development. The pharmacophore concept, formulated in the 1970s, aims...
KeywordsFeature Point Quantitative Structure Activity Relationship Pharmacophore Model Bioactive Conformation Alternative Feature
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