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 …

Highlights•Conceptual foundations of the drug repurposing paradigm are
reviewed.•Description of the technological trends behind the raise of in silico …

Identifying interactions between known drugs and targets is a major challenge in drug
repositioning. In silico prediction of drug–target interaction (DTI) can speed up the expensive …

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 …

Drug–target interaction (DTI) is an important step in drug discovery. Although there are many
methods for predicting drug targets, these methods have limitations in using discrete or …

Abstract Motivation Identification of Drug–Target Interactions (DTIs) is an essential step in
drug discovery and repositioning. DTI prediction based on biological experiments is time …

Background Drug-target interaction prediction is of great significance for narrowing down the
scope of candidate medications, and thus is a vital step in drug discovery. Because of the …

Motivation: Molecular representation for small molecules has been routinely used in
QSAR/SAR, virtual screening, database search, ranking, drug ADME/T prediction and other …

Cancer is a fatal disease, responsible for one-quarter of all deaths in developed countries.
Traditional anticancer therapies such as, chemotherapy and radiation, are highly expensive …

Motivation: The identification of drug–target interaction (DTI) represents a costly and time-
consuming step in drug discovery and design. Computational methods capable of predicting …