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- Title
Artificial intelligence in chemistry and drug design.
- Authors
Brown, Nathan; Ertl, Peter; Lewis, Richard; Luksch, Torsten; Reker, Daniel; Schneider, Nadine
- Abstract
The discovery of molecular structures with desired properties for applications in drug discovery, crop protection, or chemical biology is among the most impactful scientific challenges. The historical context of machine learning in molecular design Machine learning and AI are not new to researchers in computer-assisted molecular design. This competition is commonly perceived as a turning point in which a complex deep learning AI method had outperformed other machine learning approaches and therefore arrived as a useful tool for computational molecular design. Practical considerations for AI-based molecular design The field of machine learning and AI has moved from theoretical studies to real-world applications.
- Subjects
ARTIFICIAL intelligence; PHARMACEUTICAL chemistry; DRUG design; DEEP learning; ARTIFICIAL neural networks; NATURAL language processing
- Publication
Journal of Computer-Aided Molecular Design, 2020, Vol 34, Issue 7, p709
- ISSN
0920-654X
- Publication type
Editorial
- DOI
10.1007/s10822-020-00317-x