Is computational knowledge useful and better before going for synthesis!!!!
Computational knowledge describes the use of computational power and software in predicting certain properties and characteristics of a compound or compounds, before opting for synthesis. Since, it is well known that designing and working on synthetic schemes for a novel compound is generally time consuming and it is not sure whether the proposed synthesized compound would be active against a particular target. This time (the precious time of a medicinal chemist) can be saved, once the knowledge related to the activity of the compound on the target is available computationally. This is possible by a well known methodology called as Molecular Docking which implies an Enzyme-substrate relationship or the drug-target relationship to be precise. A novel compound before proceeding for synthesis can be adequately and accurately designed by the procedure of docking of 3D structure of the proposed compound into the active site of the target. The docking results can be analysed and compared with standard drug available in market through the similar procedure. Thus, the similarity of the docking results for both would give a necessary confidence and motivation for a medicinal chemist to synthesize that particular compound and in this manner, the time factor is kept in mind. There are various scoring functions on which docking results can be analysed, moreover, this methodology provides detailed description regarding the amino acid residues in the active site of the target, which might be responsible for the action of a particular compound. But, these methodologies are for preliminary analysis to save time, give an idea and bring confidence in the medicinal chemist.