In the past, conventional drug discovery strategies have been successfully employed to
develop new drugs, but the process from lead identification to clinical trials takes more than …

Molecular docking is an established in silico structure-based method widely used in drug
discovery. Docking enables the identification of novel compounds of therapeutic interest …

Molecular docking is a structure-based computational method that generates the binding
pose and affinity between ligands and targets. There are many powerful docking programs …

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 …

The PharmMapper online tool is a web server for potential drug target identification by
reversed pharmacophore matching the query compound against an in-house …

The identification of interactions between drugs/compounds and their targets is crucial for
the development of new drugs. In vitro screening experiments (ie bioassays) are frequently …

Drug target identification is a crucial step in development, yet is also among the most
complex. To address this, we develop BANDIT, a Bayesian machine-learning approach that …

Drug-like compounds are most of the time denied approval and use owing to the
unexpected clinical side effects and cross-reactivity observed during clinical trials. These …

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) …