Protein–protein interactions (PPIs) have pivotal roles in life processes. The studies showed
that aberrant PPIs are associated with various diseases, including cancer, infectious …

Fragment-based drug discovery (FBDD) is a powerful method to develop potent small-
molecule compounds starting from fragments binding weakly to targets. As FBDD exhibits …

The emergence of large-scale genomic, chemical and pharmacological data provides new
opportunities for drug discovery and repositioning. In this work, we develop a computational …

The drug discovery process is a rocky path that is full of challenges, with the result that very
few candidates progress from hit compound to a commercially available product, often due …

Identification of drug–target interactions is an important process in drug discovery. Although
high-throughput screening and other biological assays are becoming available …

Computational prediction of the interaction between drugs and targets is a standing
challenge in the field of drug discovery. A number of rather accurate predictions were …

Drug-likeness is a key consideration when selecting compounds during the early stages of
drug discovery. However, evaluation of drug-likeness in absolute terms does not reflect …

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 …

Introduction: Drug repurposing provides a cost-effective strategy to re-use approved drugs
for new medical indications. Several machine learning (ML) and artificial intelligence (AI) …

Multi-target drugs have raised considerable interest in the last decade owing to their
advantages in the treatment of complex diseases and health conditions linked to drug …