SIMULATING DRUG-TARGET INTERACTION USING LARGE SCALE MOLECULAR DYNAMICS AND FUZZY-ART

Authors

  • Ankush Rai School of Computer Science & Engineering, VIT University, Chennai, Tamil Nadu, India.
  • Jagadeesh Kannan School of Computer Science & Engineering, VIT University, Chennai, Tamil Nadu, India.

DOI:

https://doi.org/10.22159/ajpcr.2017.v10s1.19973

Keywords:

Fuzzy-ARTMAP, Nil, Biomolecular interaction

Abstract

The examination of bio-molecular associations between a complex drug compound and its target is of foremost significance for the improvement of new biomarkers or bioresponsive compounds. In this paper, we exhibited a combinatorial technique of simulation of molecular dynamics (MD) and fuzzy ART to focus on the coupling factors of in the molecular binding process and its intermediary transitioning state. Here, MD simulations divided into microsecond length enable us to watch a inter-molecular coupling events, taking after different dynamical pathways and accomplishing ordered binding assembly of molecules. Results form such simulations are used to evaluate parameters corresponding to its thermodynamic and molecular kinetic properties, getting a decent concurrence with accessible experimental information. Utilizing machine learning algorithms  in conjunction with MD simulations could enhance the productive for identifying key parts of drug–target binding and localization.

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Published

01-04-2017

How to Cite

Rai, A., and J. Kannan. “SIMULATING DRUG-TARGET INTERACTION USING LARGE SCALE MOLECULAR DYNAMICS AND FUZZY-ART”. Asian Journal of Pharmaceutical and Clinical Research, vol. 10, no. 13, Apr. 2017, pp. 399-01, doi:10.22159/ajpcr.2017.v10s1.19973.

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Original Article(s)