(478b) A Computational Tool-Box for Pharmaceutical Chemical Development

Pharmaceutical Drug Development branch faces challenges of accelerated development under a high regulatory pressure.  An ability to rationalize and guide drug development process has become of crucial importance [1,2].  A deep integration of computational modeling into Drug Development is required to achieve this goal. State-of-the art computational approaches were created based on Pipeline Pilot Web Port architecture, to support process and analytical chemistry development in the pharmaceutical industry.  These computational chemistry tools include multiple approaches related to reactivity and free energy of reaction prediction to guide chemistry route analysis and selection problems.  Selected applications of these computational tools will be presented.

     1.Ouyang, D.; Smith, S. C., Eds. Computational Pharmaceutics: Application of Molecular Modeling in Drug Delivery, John Wiley and Sons, 2015.

     2. Abramov, Y.A. , Ed. Computational Pharmaceutical Solid State Chemistry, John Wiley & Sons, 2016.