Can we accelerate medicinal chemistry by augmenting the chemist with Big Data and artificial intelligence?

Edward J Griffen; Alexander G Dossetter; Andrew G Leach; Shane Montague

doi:10.1016/j.drudis.2018.03.011

Can we accelerate medicinal chemistry by augmenting the chemist with Big Data and artificial intelligence?

Drug Discov Today. 2018 Jul;23(7):1373-1384. doi: 10.1016/j.drudis.2018.03.011. Epub 2018 Mar 22.

Authors

Edward J Griffen¹, Alexander G Dossetter², Andrew G Leach³, Shane Montague²

Affiliations

¹ MedChemica Ltd, Biohub, Alderley Park, Macclesfield SK10 4TG, UK. Electronic address: [email protected].
² MedChemica Ltd, Biohub, Alderley Park, Macclesfield SK10 4TG, UK.
³ Liverpool John Moores University, School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Byrom Street, Liverpool L3 3AF, UK.

PMID: 29577971
DOI: 10.1016/j.drudis.2018.03.011

Abstract

AI comes to lead optimization: medicinal chemistry in all disease areas can be accelerated by exploiting our pre-competitive knowledge in an unbiased way.

Publication types

Review

MeSH terms

Animals
Artificial Intelligence*
Chemistry, Pharmaceutical / methods*
Data Mining / methods*
Databases, Chemical*
Drug Discovery / methods*
High-Throughput Screening Assays
Humans
Molecular Structure
Pharmaceutical Preparations / chemical synthesis*
Structure-Activity Relationship

Substances

Pharmaceutical Preparations