Artificial intelligence (AI) provides ample opportunities for enabling effective knowledge
sharing among organizations seeking to foster open innovation. Past research often …

The future of innovative robotic technologies and artificial intelligence (AI) in pharmacy and
medicine is promising, with the potential to revolutionize various aspects of health care …

Purchasable chemical space has grown rapidly into the tens of billions of molecules,
providing unprecedented opportunities for ligand discovery but straining the tools that might …

Ethnopharmacology, through the description of the beneficial effects of plants, has provided
an early framework for the therapeutic use of natural compounds. Natural products, either in …

By harnessing artificial intelligence (AI) algorithms and machine learning techniques, the
entire drug discovery process stands to undergo a profound transformation, offering a …

Drug-target affinity prediction is a challenging task in drug discovery. The latest
computational models have limitations in mining edge information in molecule graphs …

Absolute binding free energy (ABFE) calculations with all-atom molecular dynamics (MD)
have the potential to greatly reduce costs in the first stages of drug discovery. Here, we …

Artificial intelligence has brought crucial changes to the whole field of natural sciences.
Myriads of machine learning algorithms have been developed to facilitate the work of …

Because of the high risk, substantial cost and slow pace of new drug discovery and
development, drug repurposing (also called repositioning, redirecting, reprofiling) is …

The blood-brain barrier (BBB) is an important defence mechanism that restricts disease-
causing pathogens and toxins to enter the brain from the bloodstream. In recent years, many …