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Opinion on the use of artificial intelligence in drug design
* 1 , * 2, 3 , 3, 4
1  Faculty of Informatics, Universidad de A Coruña (UDC), A Coruña, Spain.
2  Department of Public Law, Law and the Human Genome Research Group, University of The Basque Country UPV/EHU, 48940, Leioa, Biscay, Spain.
3  IKERDATA S.L., ZITEK, UPV/EHU, Rectorate uilding, 48940, Leioa, Biscay, Spain.
4  Faculty of Pharmacy, Central University of Las Villas (UCLV), 50300, Santa Clara, Cuba.
Academic Editor: Humbert G. Díaz



Artificial intelligence (AI) techniques play an important role in drug development. In the work published by Gerhard Hessler and Karl-Heinz Baringhaus in Journal Lis tMolecules vol.23 (10); 2018 makes an analysis on the subject. There are techniques that have largely developed this field, such as artificial neural networks, deep neural networks or recurrent networks. In recent years, various applications have been developed in predictions of properties or activities, such as physicochemical properties and ADMET, which demonstrate the importance of this technology in quantitative structure-property relationships (QSPR) or quantitative structure-activity relationships (QSAR). The use of artificial intelligence in de novo design generates the creation of new biologically active molecules that have the desired properties. There are numerous examples that demonstrate the importance of artificial intelligence in drug development. In the near future, computers are expected to discover more and more drugs in an automated way.

Keywords: artificial intelligence; de novo design; neural networks; property prediction