Abstract Structure‐and ligand‐based virtual‐screening methods (docking, 2D‐and 3D‐
similarity searching) were analysed for their effectiveness in virtual screening against four …

Tuberculosis (TB) remains a serious threat to global public health, responsible for an
estimated 1.5 million mortalities in 2018. While there are available therapeutics for this …

FieldScreen, a ligand-based Virtual Screening (VS) method, is described. Its use of 3D
molecular fields makes it particularly suitable for scaffold hopping, and we have rigorously …

The recently solved high-resolution X-ray structure of the β2 adrenergic receptor has been
challenged for its ability to discriminate inverse agonists/antagonists from partial/full …

The community structure–activity resource (CSAR) data sets are used to develop and test a
support vector machine-based scoring function in regression mode (SVR). Two scoring …

The pharmacophore concept is of central importance in computer-aided drug design
(CADD) mainly because of its successful application in medicinal chemistry and, in …

Several modifications and additions to Fitted1. 5 led to the development of Fitted2. 6. Among
the novel implementations are a matching algorithm-enhanced genetic algorithm and a ring …

Abstract Machine-learning (ML)-based scoring functions (MLSFs) have gradually emerged
as a promising alternative for protein–ligand binding affinity prediction and structure-based …

The prediction of peptide–protein binding sites is of utmost importance to tackle the onset of
severe neurodegenerative diseases and cancer. In this work, we detail a novel machine …

Drug discovery has evolved significantly over the past two decades. Progress in key areas
such as molecular and structural biology has contributed to the elucidation of the three …