Many drugs, or their antecedents, were discovered through observation of their effects on
normal or disease physiology. For the past generation, this phenotypic drug discovery …

Abstract Structure-based docking screens of large compound libraries have become
common in early drug and probe discovery. As computer efficiency has improved and …

Target discovery is one of the essential steps in modern drug development, and the
identification of promising targets is fundamental for develo** first-in-class drug. A variety …

Abstract The Open Targets Platform (https://platform. opentargets. org/) is an open source
resource to systematically assist drug target identification and prioritisation using publicly …

There is increasing adoption of artificial intelligence in drug discovery. However, existing
studies use machine learning to mainly utilize the chemical structures of molecules but …

The field of graph neural networks (GNNs) has seen rapid and incredible strides over the
recent years. Graph neural networks, also known as deep learning on graphs, graph …

Abstract Development of new products often relies on the discovery of novel molecules.
While conventional molecular design involves using human expertise to propose …

Because undesirable pharmacokinetics and toxicity of candidate compounds are the main
reasons for the failure of drug development, it has been widely recognized that absorption …

Drug designing and development is an important area of research for pharmaceutical
companies and chemical scientists. However, low efficacy, off-target delivery, time …

Research in chemistry increasingly requires interdisciplinary work prompted by, among
other things, advances in computing, machine learning, and artificial intelligence. Everyone …