The core of large-scale drug virtual screening is to select the binders accurately and
efficiently with high affinity from large libraries of small molecules in which non-binders are …

Accurate identification of potential drug–target interactions (DTIs) is a crucial task in drug
development and repositioning. Despite the remarkable progress achieved in recent years …

Illuminating interactions between proteins and small drug molecules is a long-standing
challenge in the field of drug discovery. Despite the importance of understanding these …

Motivation: In silico prediction of drug-target interactions plays an important role toward
identifying and developing new uses of existing or abandoned drugs. Network-based …

Background In silico drug-target interaction (DTI) prediction plays an integral role in drug
repositioning: the discovery of new uses for existing drugs. One popular method of drug …

Motivation Drug–target interaction prediction plays an important role in new drug discovery
and drug repurposing. Binding affinity indicates the strength of drug–target interactions …

Accurate prediction of drug-target interactions (DTIs) through biological data can reduce the
time and economic cost of drug development. The prediction method of DTIs based on a …

One of the main challenges in drug discovery is predicting protein–ligand binding affinity.
Recently, machine learning approaches have made substantial progress on this task …

Computational drug design relies on the calculation of binding strength between two
biological counterparts especially a chemical compound, ie, a ligand, and a protein …

The accurate prediction of drug-target affinity (DTA) is a crucial step in drug discovery and
design. Traditional experiments are very expensive and time-consuming. Recently, deep …