Class Molecular Modeling and Chemoinformatics

Computational chemistry and chemoinformatics are interdisciplinary disciplines that combine chemistry and computer science to solve chemical problems and optimize processes. They have a major impact on the pharmaceutical industry, especially in the development of drugs and the creation of infrastructures for accessing and searching molecular structure databases. In the Obernai declaration (France, 2006), 100 researchers from 18 countries recognized the need to train specialists in Chemoinformatics, incorporating this discipline into the training of chemists. These professionals work in areas such as the pharmaceutical industry, petrochemicals, biotechnology and academic research, focusing on molecular modeling, drug design, Big Data analysis, reaction optimization and the development of new materials. It is essential that students become familiar with specialized software and simulations, preparing them for the challenges of the market.

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1. History and development of computational chemistry, molecular modeling, and chemoinformatics 2. Introduction to modeling methods and the importance of molecular modeling in the design of new drugs 3. Structure-based and ligand-based drug discovery 4. Molecular docking, pharmacophores, and virtual screening 5. Force fields, molecular dynamics, Monte Carlo, and property calculations 6. Construction, visualization of molecules, and modeling of biological macromolecules. Homology modeling. 7. Molecular descriptors. 8. Representation of molecular structures: linear notations, molecular graphs, connectivity table, structural keys, fingerprints. 9. Property prediction (QSPR/QSAR

The aim is to train students in the computational development of drugs using deterministic, statistical and computer-based problem-solving techniques. Teaching methodologies are used that focus on the application to practical problems in the area of Natural Products Chemistry and interfaces with Pharmacology, Medicine and Biology. Innovative methodologies are introduced, from distance learning platforms to team-based learning, to bring students as close as possible to real scenarios and problems, using practical computer exercises as close as possible to reality. The student will gain practical experience in using a range of techniques and approaches to solve concrete problems and answer relevant questions in Natural Products Chemistry and Pharmacology. Continuous assessment is used as a reference system, to give the student the responsibility for self-assessment.

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