Computational Chemistry

Computational resources are very valuable to integrate chemistry knowledge with experimental biological data. This integration has become crucial in drug discovery and development as demonstrated by the several drugs currently on the market and in clinical trials that have been designed with the aid of computational methods. Working very closely with experimental groups in synthetic chemistry and biology, computational methods help to create models that in turn are used to generate hypothesis and make predictions. A major goal is to help make decisions in drug design and discovery projects.
Computational model and chemical structure of compounds designed to inhibit a protein kinase
The research areas of Drs. Medina-Franco and Martinez-Mayorga include, but are not limited to:

• Computer-Aided Drug Design (CAAD)
• Molecular Modeling
• Quantum Chemistry
• Chemoinformatics
• Virtual Screening