Computational screening of databases has become increasingly popular in the
pharmaceutical research. Virtual screening uses computer based methods to discover new …

Two new docking programs FRED (OpenEye Scientific Software) and Glide (Schrödinger,
Inc.) in combination with various scoring functions implemented in these programs have …

Abstract Structure-based virtual screenings (SBVSs) play an important role in drug discovery
projects. However, it is still a challenge to accurately predict the binding affinity of an …

Four different ligand-based virtual screening scenarios are studied:(1) prioritizing
compounds for subsequent high-throughput screening (HTS);(2) selecting a predefined …

Virtual screening by molecular docking has become a widely used approach to lead
discovery in the pharmaceutical industry when a high-resolution structure of the biological …

This article introduces a screening performance index (SPI) to help select from a number of
experimental structures one or a few that are more likely to identify more actives among its …

Structure-based virtual screening relies on classical scoring functions that often fail to
reliably discriminate binders from nonbinders. In this work, we present a high-throughput …

The drug development process is a major challenge in the pharmaceutical industry since it
takes a substantial amount of time and money to move through all the phases of developing …

Virtual screening has become an indispensable procedure in drug discovery. Virtual
screening methods can be classified into two categories: ligand-based and structure-based …

This study addresses a number of topical issues around the use of protein− ligand docking
in virtual screening. We show that, for the validation of such methods, it is key to use focused …