Deep learning has disrupted nearly every field of research, including those of direct
importance to drug discovery, such as medicinal chemistry and pharmacology. This …

The discovery and advances of medicines may be considered as the ultimate relevant
translational science effort that adds to human invulnerability and happiness. But advancing …

Human ether-a-go-go-related gene (hERG) channel blockade by small molecules is a big
concern during drug development in the pharmaceutical industry. Failure or inhibition of …

Effective molecular representation learning is of great importance to facilitate molecular
property prediction. Recent advances for molecular representation learning have shown …

Abstract Models based on machine learning can enable accurate and fast molecular
property predictions, which is of interest in drug discovery and material design. Various …

Machine learning enables computers to address problems by learning from data. Deep
learning is a type of machine learning that uses a hierarchical recombination of features to …

Artificial intelligence (AI) based approaches are beginning to impact several domains of
human life, science and technology. Polymer informatics is one such domain where AI and …

The identification of interactions between drugs/compounds and their targets is crucial for
the development of new drugs. In vitro screening experiments (ie bioassays) are frequently …

Drug discovery based on artificial intelligence has been in the spotlight recently as it
significantly reduces the time and cost required for developing novel drugs. With the …

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 …