The task of predicting the interactions between drugs and targets plays a key role in the
process of drug discovery. There is a need to develop novel and efficient prediction …

Target-identification and mechanism-of-action studies have important roles in small-
molecule probe and drug discovery. Biological and technological advances have resulted in …

Despite the recent progress in Graph Neural Networks (GNNs), it remains challenging to
explain the predictions made by GNNs. Existing explanation methods mainly focus on post …

Identification of drug-target interactions (DTIs) plays a key role in drug discovery. The high
cost and labor-intensive nature of in vitro and in vivo experiments have highlighted the …

Computational prediction of drug–target interactions (DTIs) has become an essential task in
the drug discovery process. It narrows down the search space for interactions by suggesting …

Despite considerable progress in genome-and proteome-based high-throughput screening
methods and in rational drug design, the increase in approved drugs in the past decade did …

Drug-target interaction (DTI) is the basis of drug discovery and design. It is time consuming
and costly to determine DTI experimentally. Hence, it is necessary to develop computational …

Background Molecular descriptors and fingerprints have been routinely used in QSAR/SAR
analysis, virtual drug screening, compound search/ranking, drug ADME/T prediction and …

With the accomplishment of human genome sequencing, the number of sequence-known
proteins has increased explosively. In contrast, the pace is much slower in determining their …

Drug–target interactions (DTIs) are central to current drug discovery processes and public
health fields. Analyzing the DTI profiling of the drugs helps to infer drug indications, adverse …