Advancing computer-aided drug discovery (CADD) by big data and data-driven machine learning modeling

Linlin Zhao, Heather L. Ciallella, Lauren M. Aleksunes, Hao Zhu

Research output: Contribution to journalReview articlepeer-review

117 Scopus citations

Abstract

Advancing a new drug to market requires substantial investments in time as well as financial resources. Crucial bioactivities for drug candidates, including their efficacy, pharmacokinetics (PK), and adverse effects, need to be investigated during drug development. With advancements in chemical synthesis and biological screening technologies over the past decade, a large amount of biological data points for millions of small molecules have been generated and are stored in various databases. These accumulated data, combined with new machine learning (ML) approaches, such as deep learning, have shown great potential to provide insights into relevant chemical structures to predict in vitro, in vivo, and clinical outcomes, thereby advancing drug discovery and development in the big data era.

Original languageEnglish (US)
Pages (from-to)1624-1638
Number of pages15
JournalDrug Discovery Today
Volume25
Issue number9
DOIs
StatePublished - Sep 2020
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Pharmacology
  • Drug Discovery

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