3D-QSAR (Three-Dimensional Quantitative Structure-Activity Relationship)

A computational method correlating molecular structure with biological activity using 3D descriptors.

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Synthesis Medicinal chemistry Characterization Ligands In vitro Derivatives Molecular docking Biological activities Molecular modeling Mass spectrometry (MS) Pharmacophore Reagent Scaffold HPLC (high-performance liquid chromatography) NMR (nuclear magnetic resonance) Enantiomeric purity in vivo Lead Optimization Docking Studies Computational Modeling Structure-Activity Relationship (SAR) Chirality Biological Activity Thiazole Scaffold Hopping MS (Mass Spectrometry) Heterocyclic compound Morpholine SAR (Structure-Activity Relationship) Receptor binding assay Inhibitory effect DFT (Density Functional Theory) Phenylhydrazine Bioisostere ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) IR (Infrared Spectroscopy) MTT assay IC?? (Half-maximal inhibitory concentration) MIC (Minimum Inhibitory Concentration) Carboxamide LogP (Partition coefficient) Docking score Ligand efficiency

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