The results of cognate docking with the prepared Astex dataset provided by the organizers
of the “Docking and Scoring: A Review of Docking Programs” session at the 241st ACS …

The aim of virtual screening (VS) is to identify bioactive compounds through computational
means, by employing knowledge about the protein target (structure-based VS) or known …

Computational chemistry—in particular, virtual screening—can provide valuable
contributions in hit-and lead-compound discovery. Numerous software tools have been …

Similarity-search methods using molecular fingerprints are an important tool for ligand-
based virtual screening. A huge variety of fingerprints exist and their performance, usually …

Molecular docking programs are widely used modeling tools for predicting ligand binding
modes and structure based virtual screening. In this study, six molecular docking programs …

The term pharmacophore has been used in medicinal chemistry for many years. The official
1998 IUPAC definition1 is as follows:“A pharmacophore is the ensemble of steric and …

Benchmarks for molecular docking have historically focused on re-docking the cognate
ligand of a well-determined protein–ligand complex to measure geometric pose prediction …

Machine learning has shown enormous potential for computer-aided drug discovery. Here
we show how modern convolutional neural networks (CNNs) can be applied to structure …

In his philosophic musings “Meditations” the Emperor Marcus Aurelius asks “This thing, what
is it in itself, in its own constitution? What is its substance and material? And what its causal …

Virtual screening is a much discussed topic in chemoinformatics and medicinal chemistry,
and widely applied in pharmaceutical research. Here, we provide an in-depth analysis of …