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The Department of Chemistry, School of Arts and Sciences, Amrita Vishwa Vidyapeetham, Amritapuri campus, organized an invited talk on “Cheminformatics and Drug Designing” by Dr. S. Kapilan, Professor, Department of Chemistry, Annamalai University, Chidambaram, on November 4, 2015.

Dr. Kapilan is the professor and Dean of Annamalai University. His expertise in the area of organic chemistry has led to the publication of several journal papers and books. He has a vast teaching experience of more than thirty years.

Cheminformatics is the use of computer and informational techniques applied to a range of problems in the field of chemistry. These in silico techniques are used in pharmaceutical companies and academic settings in the process of drug discovery.The most fundamental goal in drug design is to predict whether a given molecule will bind to a target and if so how strongly. Molecular mechanics or molecular dynamics is most often used to estimate the strength of the intermolecular interaction between the small molecule and its biological target. These methods are also used to predict the conformation of the small molecule and to model conformational changes in the target that may occur when the small molecule binds to it. Semi-empirical, ab initio quantum chemistry methods, or density functional theory are often used to provide optimized parameters for the molecular mechanics calculations and also provide an estimate of the electronic properties (electrostatic potential, polarizability, etc.) of the drug candidate that will influence binding affinity. The talk was attended by faculty members, undergraduate and post graduate students. The students were enthusiastically asking questions during the interactive part of the lecture. The lecture thus turned out to be yet another successful program organized by the department of Chemistry.

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