Chemoinformatics is a new quickly evolving field. It concerns the development, creation, organization, storage, sharing, analysis, visualization and use of chemical information. It is a major discipline in theoretical chemistry [Molecular informatics, 30(1), 20-32, 2011], using artificial intelligence and data sciences to tackle the current social and innovation challenges in chemistry.
Nowadays, the specific methods of Chemoinformatics has become an essential part of the development of new compounds, material and processes. The need for Chemoinformatics approaches has raised with the increasing amount of data in chemical sciences. As an illustration, the Chemical Abstract Service started the Chemical Registry System in 1965, recorded the 10th million chemical substance in 1990, the 50th million substance in 2009, the 100th million in 2015 and the 150th million substance in 2019. Major industry leaders have met the challenges posed by this wealth of chemicals data through the development of novel Chemoinformatics tools. For instance, Novartis deployed the first Chemoinformatics tools in 1995 and since then, their infrastructure has grown to the point that in 2014, more than 20 million chemical structures were processed per year. Subsequently, the large amount of information potentially available for each compound have led to the rise of artificial intelligence in Chemoinformatics. As an illustration, the ExCAPE-DB database [Journal of cheminformatics, 9(1), 17, 2017] reported over 70 million structure-activity relationship data points for about 1 million compounds and 1700 targets.
Chemoinformatics approaches are also crucial in addressing environmental and sustainability related concerns as expressed, for example, by the REACH directive (in force since 2017) and by the Toxic Substance Act issued by the US Environmental Protection Agency. These acts have increased the approval
requirements for compounds entering the market to the point that the volume and cost of experimental tests have become prohibitively expensive. Thus, chemoinformatics approaches have been proposed by the OECD since 2004 [http://www.oecd.org/chemicalsafety/risk-assessment/37849783.pdf] as recognized alternatives to experimental tests.
Some History
The master originated from the DESS Informatics applied to Chemistry (« DESS Infochimie »). It was created at the Faculty of Chemistry of the former ULP (today University of Strasbourg) in 2001 by the Prof. A. Varnek. The first textbook in this field [J. Gasteiger, T. Engel, Chemoinformatics, 2003, WILEY-VCH, 649 pp.] mentioned 4 universities in the world (2 in the UK, 1 in the USA and the University of Strasbourg) that had initiated the Chemoinformatics teachings.
Since 2010, the master developed as a network of double master degree network in Chemoinformatics with Paris (2019), Milan
(2016 and 2019), Ljubljana (2019), Lisbon (2019), Kiyv (2017), Kazan (2018), Saint-Petersburg (2016) and Ramat-Gan (2020).
This broad network includes now most of the worldwide renowned specialists in Chemoinformatics. It is supported by major industry leaders in chemistry and disposes of an active community of over 250 alumni [LinkedIn group Master Chemoinformatics].
Goals
The ChEMoinformatics+ consortium aims at training specialists for the Chemical and Pharmaceutical industry, with strong skills in chemistry, basic computer science and specific chemoinformatics methods. It seeks to improve the output expectations of the diploma in terms of excellence, employability and entrepreneurship. These higher output expectations are accompanied by high standards in the recruitment of the students. Thus scientific excellence and employability are achieved trough (i) excellent students from different backgrounds of chemistry and different cultures; (ii) efficient training of Chemoinformatics experts able to develop new methods and adapt them to different situations and environments; (iii) training professionals used to work in an international environment. Supervision is carried by researchers and professors specialized in chemistry, computer science and chemoinformatics, as well as industrial working in the field.
Know-how and skills
The teaching program include specialized chemistry lectures covering some aspects of Chemoinformatics (quantum chemistry, molecular modelling) or its applications (drug chemistry, chemistry of materials, supramolecular chemistry). Students acquire basics skills in computer science (operating systems, programming langages, internet), storing and processing of data (databases, data mining) and specific skills in chemoinformatics (in silico structures representation, chemical databases, structure-property methods, theoretical combinatorial chemistry, virtual screening). An internship of 5-6 months is prepared in the industry or in a laboratory.
The collection of skills and knowledge required by the degree explains why it is needed to bring together so many sites with their own specific patterns of excellence. There exists rare if any alternatives that deliver the entire spectrum of the competences needed in order to implement a research or R&D project in this field. Medicinal chemistry is certainly the historical driving force of chemoinformatics. However, similar problems related to the increase of the number of known chemical substances, the rise of complexity of the information collected for each substance and the limitations of physical models have led many other disciplines in Chemistry to similar solutions. Namely, data mining and artificial intelligence have proven to be very relevant tools to face these challenges. This is the case for materials [npj Comput Mater, 2019, 5(83)], for agro-chemistry [CHIMIA, 2018, 72(12), pp. 907-907], for flavours [PloS one, 2018, 13(6), e0198475] and cosmetics. This is also the case for ecological concerns [QSAR & Env. Protection, 2019, 30(7), ppp. 507-524].
A sector that is easily forgotten, but which is crucial for the competitiveness of these application domains are the specialized software companies that propose and develop tools for research and R&D projects in chemoinformatics. Employers of graduates in Chemoinformatics are also companies like Schrödinger (US), OpenEye (US), CCG (Canadian), ChemAxon (EU), Iktos (EU), DiscEngine (EU), BiosolveIT (EU), Cresset (EU), StarDrop (EU), Inte:Ligand (EU), Fujitsu FQS (Japan), Dassault Biovia (EU).These companies are mainly small and medium sized companies on a global scale; their access to fully trained specialists is however necessary to bring cost effective, fast and agile solutions to industrial and academic challenges as illustrated in the current pandemic situation, where chemoinformatics approaches have been massively implemented by all pharmaceutical companies.
To summarize, trained specialists in Chemoinformatics are rare worldwide while there is currently an increasing need of them, to tackle present innovation and societal challenges. Therefore, the ChEMoinformatics+ consortium aims at training excellent specialists that have also a very strong background in application domains.
Environnement
This master program is part of a broader educational system that includes summer schools and introductory short courses for professionals.
Summer School in Chemoinformatics
A summer school is organized every two years in the University of Strasbourg. Internationally renowned specialists are invited to give lectures on the latest developments in Chemoinformatics. Practical sessions are organized. The 9th school will take place from June 24 to June 28 2024 [8th school]. Starting in 2018, Bar-Ilan University and the University of Strasbourg are coorganizing
the French-Israeli workshop in Chemoinformatics, every two years.