Developing new drugs is too expensive and time-consuming. Accurately predicting the
interaction between drugs and targets will likely change how the drug is discovered …

Chemogenomics, also known as proteochemometrics, covers various computational
methods for predicting interactions between related drugs and targets on large-scale data …

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 …

The assessment of protein–ligand interactions is critical at early stage of drug discovery.
Computational approaches for efficiently predicting such interactions facilitate drug …

The past decades witnessed extensive efforts to study the relationships among small
molecules (drugs, metabolites, or ligands) and proteins due to the scale and complexity of …

Predicting binding affinities between small molecules and the protein target is at the core of
computational drug screening and drug target identification. Deep learning-based …

Background Prediction of ligand binding sites is important to elucidate protein functions and
is helpful for drug design. Although much progress has been made, many challenges still …

Proteins participate in various essential processes in vivo via interactions with other
molecules. Identifying the residues participating in these interactions not only provides …

There has recently been a rapid progress in computational methods for determining protein
targets of small molecule drugs, which will be termed as compound protein interaction (CPI) …

Prediction of protein-ligand interaction is necessary for drug design, gene regulatory
networks investigation, and chemical probes detection. The existing methods commonly …