Computer Aided Design

Big data

Engineering

Biology

Operating system

Data mining

Computer science

Drug

Drug discovery

Biochemical engineering

Bioinformatics

Pharmaceutical industry

Drug development

Pharmacology

Data science

Artificial intelligence

Medicine

Programming language

Machine learning

Computer-aided

Drug Discovery Today

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.

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