AI in drug discovery and its clinical relevance

R Qureshi, M Irfan, TM Gondal, S Khan, J Wu, MU Hadi… - Heliyon, 2023 - cell.com
The COVID-19 pandemic has emphasized the need for novel drug discovery process.
However, the journey from conceptualizing a drug to its eventual implementation in clinical …

Predictive chemistry: machine learning for reaction deployment, reaction development, and reaction discovery

Z Tu, T Stuyver, CW Coley - Chemical science, 2023 - pubs.rsc.org
The field of predictive chemistry relates to the development of models able to describe how
molecules interact and react. It encompasses the long-standing task of computer-aided …

Concepts and applications of chemical fingerprint for hit and lead screening

J Yang, Y Cai, K Zhao, H **e, X Chen - Drug discovery today, 2022 - Elsevier
Highlights•Providing concepts and generation processes of chemical fingerprints.•
Comparing the algorithms and characteristics among different types of fingerprints.• …

Artificial intelligence in drug discovery: applications and techniques

J Deng, Z Yang, I Ojima, D Samaras… - Briefings in …, 2022 - academic.oup.com
Artificial intelligence (AI) has been transforming the practice of drug discovery in the past
decade. Various AI techniques have been used in many drug discovery applications, such …