Bioactivity of the synthesized compounds depends upon the molecular morphology of the compounds. The presence of the number of heteroatoms and ring size and shape of the molecules influences the corresponding biological activity. To predict the biological activity, structural activity relationship is one of the traditional non-computational method and from this methods, activity relation with structure can correlate. In this chapter discussed the source of the SAR, reliability of the method and general information. To predict the activity of the molecule, various computational methods were also developed, this method is called in-silico method. In continuation of this chapter, molecular docking, source of molecular docking, different types of docking, various interactions, docking process and applications are discussed.
Keywords: Algorithm, Benzothiazole, Binding sites, Docking, DprE1, Drug design, Dynamics, HTS, InhA, In-silico, In-vitro, Ligand, MTT assay, Nitroimidazole, Pyrrole, PZase, QSAR model, Receptor, Rigidification, SAR, Tuberculosis.