New drug production, from target identification to marketing approval, takes over 12 years
and can cost around $2.6 billion. Furthermore, the COVID-19 pandemic has unveiled the …

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 …

Motivation An important step in structure-based drug design consists in the prediction of
druggable binding sites. Several algorithms for detecting binding cavities, those likely to …

Computer-aided drug discovery/design methods have played a major role in the
development of therapeutically important small molecules for over three decades. These …

Abstract Structure‐based ligand design in medicinal chemistry and crop protection relies on
the identification and quantification of weak noncovalent interactions and understanding the …

Drug metabolism can produce metabolites with physicochemical and pharmacological
properties that differ substantially from those of the parent drug, and consequently has …

Binding site prediction on protein structures is a crucial step in early phase drug discovery
whenever experimental or predicted structure models are involved. DoGSite belongs to the …

Background Virtual screening methods start to be well established as effective approaches
to identify hits, candidates and leads for drug discovery research. Among those, structure …

Modeling the interaction between proteins and ligands and accurately predicting their
binding structures is a critical yet challenging task in drug discovery. Recent advancements …

Predicting druggability and prioritizing certain disease modifying targets for the drug
development process is of high practical relevance in pharmaceutical research …