How well can molecules be generated by AI?
Deep learning and artificial intelligence facilitates advances in all areas of science, including cheminformatics. One of the most impressive advances in this… Read more »
Josep Arús-Pous studied Computer Engineering at the Polytechnic University of Catalonia (UPC). After working in the private sector for seven years, he gained a further MSc in Bioinformatics at the Pompeu Fabra University (UPF) in Barcelona. He is currently in the last year of a Marie Skłodowska-Curie European Industrial Doctorate (BIGCHEM) at both the University of Bern (with Prof. Jean-Louis Reymond) and AstraZeneca Gothenburg (with Dr. Hongming Chen and Dr. Ola Engkvist). His main research focus is on using intensive computational tools and deep learning to develop new methods of chemical space exploration.
Ola Engkvist completed his PhD in Computational Chemistry at the University of Lund and postdoctoral research at the University of Cambridge and the Czech Academy of Sciences. He joined AstraZeneca in 2004 and currently leads the Discovery Sciences Computational Chemistry team within BioPharmaceuticals R&D, providing computational solutions for drug discovery.
Esben Jannik Bjerrum completed his PhD in Computational Chemistry at Copenhagen University. He has since worked both in academia, industry and as an independent consultant. In 2017 he went from basement hacker to researcher with significant contributions to the deep learning for chemistry renaissance. He joined Astrazeneca in 2018 where he currently works with development of de novo design algorithms and deep learning assisted retrosynthetic planning. He’s the lead author of cheminformania.com.
Jean-Louis Reymond is a Professor of Chemistry at the University of Bern, Switzerland. He studied Chemistry and Biochemistry at the ETH Zürich and obtained his Ph.D. at the University of Lausanne on natural products synthesis (1989). After a Post-Doc and Assistant Professorship at the Scripps Research Institute, he joined the University of Bern (1997). His research focuses on the enumeration and visualization of chemical space for small molecule drug discovery, the synthesis of new molecules from GDB (https://gdb.unibe.ch), and the design and synthesis of peptide dendrimers and polycyclic peptides as antimicrobials and for nucleic acids delivery. He is the author of > 300 scientific publications and reviews (h = 62).
Ola Engkvist completed his PhD in Computational Chemistry at the University of Lund and postdoctoral research at the University of Cambridge and the Czech Academy of Sciences. He joined AstraZeneca in 2004 and currently leads the Discovery Sciences Computational Chemistry team within BioPharmaceuticals R&D, providing computational solutions for drug discovery.
Esben Jannik Bjerrum completed his PhD in Computational Chemistry at Copenhagen University. He has since worked both in academia, industry and as an independent consultant. In 2017 he went from basement hacker to researcher with significant contributions to the deep learning for chemistry renaissance. He joined Astrazeneca in 2018 where he currently works with development of de novo design algorithms and deep learning assisted retrosynthetic planning. He’s the lead author of cheminformania.com.
Jean-Louis Reymond is a Professor of Chemistry at the University of Bern, Switzerland. He studied Chemistry and Biochemistry at the ETH Zürich and obtained his Ph.D. at the University of Lausanne on natural products synthesis (1989). After a Post-Doc and Assistant Professorship at the Scripps Research Institute, he joined the University of Bern (1997). His research focuses on the enumeration and visualization of chemical space for small molecule drug discovery, the synthesis of new molecules from GDB (https://gdb.unibe.ch), and the design and synthesis of peptide dendrimers and polycyclic peptides as antimicrobials and for nucleic acids delivery. He is the author of > 300 scientific publications and reviews (h = 62).
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- How well can molecules be generated by AI? - 17th March 2020