The process for drug discovery and development is challenging, time consuming and
expensive. Computer-aided drug discovery (CADD) tools can act as a virtual shortcut …

In the field of noncovalent interactions a new paradigm has recently become popular. It
stems from the analysis of molecular electrostatic potentials and introduces a label, which …

In structure-based drug design, scoring functions are often employed to evaluate protein–
ligand interactions. A variety of scoring functions have been developed so far, and thus …

Abstract Structure-based virtual screening plays an important role in drug discovery and
complements other screening approaches. In general, protein crystal structures are …

A key metric to assess molecular docking remains ligand enrichment against challenging
decoys. Whereas the directory of useful decoys (DUD) has been widely used, clear areas for …

Results of a previous docking study are reanalyzed and extended to include results from the
docking program FRED and a detailed statistical analysis of both structure reproduction and …

Unlike other methods for docking ligands to the rigid 3D structure of a known protein
receptor, Glide approximates a complete systematic search of the conformational …

Glide's ability to identify active compounds in a database screen is characterized by
applying Glide to a diverse set of nine protein receptors. In many cases, two, or even three …

Molecular docking is a widely-used computational tool for the study of molecular recognition,
which aims to predict the binding mode and binding affinity of a complex formed by two or …

Our comparative assessment of scoring functions (CASF) benchmark is created to provide
an objective evaluation of current scoring functions. The key idea of CASF is to compare the …