Retrobiosynthesis provides an effective and sustainable approach to producing functional
molecules. The past few decades have witnessed a rapid expansion of biosynthetic …

New drug production, from target identification to marketing approval, takes over 12 years
and can cost around $2.6 billion. Furthermore, the COVID-19 pandemic has unveiled the …

Nanomedicine is a field of medicine that uses nanotechnology to develop new diagnostic
tools and therapies for a wide range of medical conditions. It encompasses a variety of …

Artificial intelligence (AI) in the form of deep learning has promise for drug discovery and
chemical biology, for example, to predict protein structure and molecular bioactivity, plan …

The field of computational chemistry has seen a significant increase in the integration of
machine learning concepts and algorithms. In this Perspective, we surveyed 179 open …

Target identification is an important step in drug discovery, and computer-aided drug target
identification methods are attracting more attention compared with traditional drug target …

Abstract 3DLigandSite is a web tool for the prediction of ligand-binding sites in proteins.
Here, we report a significant update since the first release of 3DLigandSite in 2010. The …

Drug development is expensive, time-consuming, and has a high failure rate. In recent
years, artificial intelligence (AI) has emerged as a transformative tool in drug discovery …

Structure-based drug design (SBDD) utilizes the three-dimensional geometry of proteins to
identify potential drug candidates. Traditional methods, grounded in physicochemical …

Drug discovery, which aids to identify potential novel treatments, entails a broad range of
fields of science, including chemistry, pharmacology, and biology. In the early stages of drug …