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THE PHARMA REVIEW (MARCH - APRIL 2013)

Molecular Modeling and Drug Development

Dr. R. A. Hajare

Introduction: Molecular modelling is a collection of (computer based) techniques for deriving, representing and manipulating the structures and reactions of molecules, and those properties that are dependent on these three dimensional structures. This lecture course aims to introduce in a simple way the hierarchy of computational modelling methods used nowadays as standard tools by organic chemists for searching for, rationalising and predicting structure and reactivity of organic, bio-organic and organometallic molecules. The emphasis will be on helping to develop a feel for the correct "tool" to use in the context of a typical problem in structure, activity or reactivity, by describing the limitations and strengths of each method. The techniques described include:

 

 

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