Virtual screening consists of using computational tools to predict potentially bioactive
compounds from files containing large libraries of small molecules. Virtual screening is …

Virtual screening (VS) is an outstanding cornerstone in the drug discovery pipeline. A variety
of computational approaches, which are generally classified as ligand-based (LB) and …

In the hit identification stage of drug discovery, a diverse chemical space needs to be
explored to identify initial hits. Contrary to empirical scoring functions, absolute protein …

Bioactive small molecules, such as drugs or metabolites, bind to proteins or other macro-
molecular targets to modulate their activity, which in turn results in the observed phenotypic …

Virtual high throughput screening (vHTS) in drug discovery is a powerful approach to identify
hits: when applied successfully, it can be much faster and cheaper than experimental high …

Develo** robust methods for evaluating protein–ligand interactions has been a long-
standing problem. Data-driven methods may memorize ligand and protein training data …

Motivation: Most bioactive molecules perform their action by interacting with proteins or other
macromolecules. However, for a significant fraction of them, the primary target remains …

Molecular similarity is a key concept in drug discovery. It is based on the assumption that
structurally similar molecules frequently have similar properties. Assessment of similarity …

Appropriate tuning of binding selectivity is a primary objective in the discovery and
optimization of a compound on the path toward develo** a drug. The environment in …

In the past decade or so there has been a dramatic increase in the number of computational
applications and tools that have been developed to enable medicinal chemists to prosecute …