Chemoinformatics is a sub-discipline of Theoretical Chemistry. It is engaged with the development, creation, organization, storage, sharing, analysis, visualization and use of chemical information. As such, it requires strong experimental background in chemistry and physical chemistry, but also numerous skills in data science and software programming. Besides, modelling of chemical entities (for instance as graphs, as molecular descriptors, as interacting atoms, as electron distribution) are the corner stone of chemoinformatic methods, as they are the fundamental abstractions of chemical information; it is therefore a main element of the curriculum.
The pedagogical content of each track is characterized by the presence of teaching elements linked to Chemoinformatics during the first year, that are completed by the lectures offered in the University of Strasbourg during the second year. On this base, the first year’s lectures have been assembled in order to transfer to the students skills and knowledge specific to chemoinformatics, modelling and experimental chemistry, while providing the necessary pre-requisites to continue in Strasbourg or Paris in the second year.
The Speciality Tracks
Chemoinformatics provides applications in various fields of study. That is why, students start in a specialty track during their first year, taking advantage of the specific local expertise, with some of the finest experts in their respective field.
The fundamentals and advanced topics in Chemoinformatics are provided during the third semester either in Strasbourg or in Paris. During the fourth semester, students do their internship in the institution of their choice, European or extra-European, academic or industrial. They can also choose one partner of the consortium, that they did not visite before.
1. In Silico Design of Bioactive Molecules. In Strasbourg, Milan and Paris, students gain solid knowledge on therapeutic targets (biological macromolecules), Biochemistry and advanced skills on computer modelling of target interactions with molecules. For example, in silico approaches such as biostatistics and data analysis, Python programming, structural bioinformatics, molecular dynamics and modelling, docking methods, and virtual screening are addressed.
2. Chemoinformatics and Physical Chemistry. In Milan the students learn methods for the modelling and simulation of biomolecules, the fundamentals of chemoinformatics and databases, and the basics of physical chemistry and NMR spectroscopy. They also acquire the capacity to apply computer-aided approaches and develop software to solve complex chemical problems.
3. Chemoinformatics for Organic Chemistry. Organic chemistry provides essential concepts for Chemoinformatics such as molecular structure and design, reactivity, mechanisms and spectroscopy. In addition to Chemoinformatics and IT courses, Lisbon offers a program with courses in organic synthesis, bioorganic analytical chemistry, medicinal chemistry, physical organic chemistry and entrepreneurship.
4. Chemoinformatics for Biophysical and Computational Chemistry. In Ljubljana, students will learn about the latest developments and best practices in decision making using data and models for drug and material design. They will also learn the basics of modelling biophysical events using real examples. Throught practice, students learn the algorithms required for scientific programming.
5. Ultra Large Chemical Library Design and Virtual Screening. Chemoinformatics tools are effectively applied for the design of target-focused compound libraries up to the enumeration of chemical libraries containing over hundreds of billions of tangible compounds requiring dedicated technologies for virtual screening. The track with Kyiv focuses also on molecular recognition in biological processes, on implementation of structural analysis technologies and rational design of compound libraries with a predetermined mechanism of action.
6. Chemoinformatics and Materials Informatics. At Bar-Ilan University, students will apply chemoinformatics methodologies to chemistry and materials sciences, with emphasis on renewable / green energy (e.g., solar cells). Specific attention is put on the 3D structures of molecular systems (e.g., materials) using different levels of theory (e.g., DFT calculations, force fields) and on relevant descriptors for these systems. The course expands on construction of and navigation in compounds / materials spaces, through predictive models for key properties.
The Master thesis
Students do their internship in the institution of their choice, European or extra-European, academic or industrial. They can also choose one partner of the consortium that they did not visited before. The defence of the research project will be organized in Strasbourg.
At the end of the program, the Student will receive a Master degree from the university where he passed his first year and the university where he passed the second year. He will also receive a certificate about his participating in the joint Erasmus Mundus Master Degree in ChEMoinformaticplus, and a joint Diploma Supplement.