Drug development is time‐consuming and expensive. Repurposing existing drugs for new
therapies is an attractive solution that accelerates drug development at reduced …

De novo drug design is a stationary way to build novel ligands in the confined pocket of
receptor by assembling the atoms or fragments, while molecular dynamics (MD) simulation …

Deep learning is an important branch of artificial intelligence that has been successfully
applied into medicine and two-dimensional ligand design. The three-dimensional (3D) …

A major concern with co-administration of different drugs is the high risk of interference
between their mechanisms of action, known as adverse drug–drug interactions (DDIs) …

Deep learning has remarkably impacted several different scientific disciplines over the last
few years. For example, in image processing and analysis, deep learning algorithms were …

The discovery and development of new medicines is expensive, time-consuming, and often
inefficient, with many failures along the way. Powered by artificial intelligence (AI), language …

Conventional drug discovery and development is tedious and time-taking process; because
of which it has failed to keep the required pace to mitigate threats and cater demands of viral …

Recent advances and achievements of artificial intelligence (AI) as well as deep and graph
learning models have established their usefulness in biomedical applications, especially in …

Anti-cancer drug design has been acknowledged as a complicated, expensive, time-
consuming, and challenging task. How to reduce the research costs and speed up the …

The outbreak of COVID-19 caused by SARS-coronavirus (CoV)-2 has made millions of
deaths since 2019. Although a variety of computational methods have been proposed to …