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.
