Integrins are cell adhesion and signalling proteins crucial to a wide range of biological
functions. Effective marketed treatments have successfully targeted integrins αIIbβ3 …

Artificial intelligence (AI) tools are increasingly being applied in drug discovery. While some
protagonists point to vast opportunities potentially offered by such tools, others remain …

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 …

Artificial intelligence (AI), and, in particular, deep learning as a subcategory of AI, provides
opportunities for the discovery and development of innovative drugs. Various machine …

Because undesirable pharmacokinetics and toxicity are significant reasons for the failure of
drug development in the costly late stage, it has been widely recognized that drug ADMET …

In de novo drug design, computational strategies are used to generate novel molecules with
good affinity to the desired biological target. In this work, we show that recurrent neural …

Solute carrier (SLC) transporters—a family of more than 300 membrane-bound proteins that
facilitate the transport of a wide array of substrates across biological membranes—have …

Drug development has a high attrition rate, with poor pharmacokinetic and safety properties
a significant hurdle. Computational approaches may help minimize these risks. We have …

Motivation Identification of small molecules that could be interesting starting points for drug
discovery or to investigate a biological system as in chemical biology endeavours is both …

There is a continued desire in biomedical research to reduce the number and duration of
design cycles required to optimize lead compounds into high-quality chemical probes or …