• BRAMAH HAZELA
• Vineet singh

Molecular modeling for drug discovery has been recognized as prominent tool in academia and industry. Different molecular properties were successfully related to molecular structure within framework of (QSAR) quantitative structure activity relationship. The efficacy of such moldering largely depends on accurate molecular property calculation. The Quantum mechanical (QM) calculations being used as an accurate molecular modeling route. The QM calculations provided by QM packages (like Gaussian09) provide handful information for the molecular system. The post processing of large amount of data and derive a scientifically meaningful information is time consuming and tedious process while manual handling of data has risk of errors. Here we proposed an automated tool (Q-MAT) for the quantum descriptor calculations. Q-MAT is basically to help Quantum molecular modular and drug designer to deal with huge unprocessed data to bring scientific outcomes in an automated fashion. The Q-MAT output can be use in MATLAB for standard statistical techniques like multiple linear regression analysis (MLR). The Q-MAT was successfully tested for to generate QSAR model of a series of drug related molecules reported in literature.

MATLAB, QSAR, DRUG DISCOVERY

"Computational modeling tool for biological activity assessment of drug candidate", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.5, Issue 5, page no.1071-1074, MAY-2018, Available :http://www.jetir.org/papers/JETIR1805601.pdf

"Computational modeling tool for biological activity assessment of drug candidate", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.5, Issue 5, page no. pp1071-1074, MAY-2018, Available at : http://www.jetir.org/papers/JETIR1805601.pdf