Background Structure-based virtual screening techniques can help to identify new lead
structures and complement other screening approaches in drug discovery. Prior to docking …

The application of molecular benchmarking sets helps to assess the actual performance of
virtual screening (VS) workflows. To improve the efficiency of structure-based VS …

Background In a structure-based virtual screening, the choice of the docking program is
essential for the success of a hit identification. Benchmarks are meant to help in guiding this …

Drug development is a complex, costly, and time-consuming endeavor. While high-
throughput screening (HTS) plays a critical role in the discovery stage, it is one of many …

In this study, we propose a novel approach to evaluate virtual screening (VS) experiments
based on the analysis of docking output data. This approach, which we refer to as docking …

Structure-based virtual screening is carried out using molecular docking programs. A
number of such docking programs are currently available, and the selection of docking …

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

In recent years, large-scale structure-based virtual screening has attracted increasing levels
of interest for identification of novel compounds corresponding to potential drug targets. It is …

We present the results of a comprehensive study in which we explored how the docking
procedure affects the performance of a virtual screening approach. We used four docking …

With DEKOIS we have created an automated workflow to efficiently generate decoy sets
based on a certain number of actives for any target [1]. Physico-chemical similarity should be …