Molecular docking has been widely employed as a fast and inexpensive technique in the
past decades, both in academic and industrial settings. Although this discipline has now had …

Within the last few years a considerable amount of evaluative studies has been published
that investigate the performance of 3D virtual screening approaches. Thereby, in particular …

Ligand docking is a widely used approach in virtual screening. In recent years a large
number of publications have appeared in which docking tools are compared and evaluated …

Dihydropteroate synthase (DHPS) is the target of the sulfonamide class of antibiotics and
has been a validated antibacterial drug target for nearly 70 years. The sulfonamides target …

Many metrics are currently used to evaluate the performance of ranking methods in virtual
screening (VS), for instance, the area under the receiver operating characteristic curve …

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 …

Refined nearest neighbor analysis was recently introduced for the analysis of virtual
screening benchmark data sets. It constitutes a technique from the field of spatial statistics …

Computational tools to search chemical structure databases are essential to finding leads
early in a drug discovery project. Similarity methods are among the most diverse and most …

This paper is focused on modern approaches to machine learning, most of which are as yet
used infrequently or not at all in chemoinformatics. Machine learning methods are …