Molecular representations in AI-driven drug discovery: a review and practical guide
AstraZeneca (Japan) · AstraZeneca (Finland) · +2 more institutions
Abstract
The technological advances of the past century, marked by the computer revolution and the advent of high-throughput screening technologies in drug discovery, opened the path to the computational analysis and visualization of bioactive molecules. For this purpose, it became necessary to represent molecules in a syntax that would be readable by computers and understandable by scientists of various fields. A large number of chemical representations have been developed over the years, their numerosity being due to the fast development of computers and the complexity of producing a representation that encompasses all structural and chemical characteristics. We present here some of the most popular electronic…
Citation impact
- FWCI
- 40.52
- Percentile
- 100%
- References
- 142
Authors
4Topics & keywords
- Drug discovery
- Computer science
- Data science
- Bioinformatics
- Biology