Sentence examples for virtual screening tools from inspiring English sources

Active binding sites and quality of the LOXL2 model is assessed by Ramachandran plots and finally drug target analysis is performed by computational virtual screening tools.

The robustness and external predictive power and applicability domain as the most important parameters of QSAR models shall increase their practical use as reliable virtual screening tools for pharmaceutical lead identification.

This article is intended to review the strategies, current progresses and underlying difficulties in using machine learning methods for predicting these protein binders and as potential virtual screening tools.

This chapter discusses and illustrates variable selection that rigorously validate quantitative structure activity relationship (QSAR) models with statistically significant external predictive power ultimately afford their application as reliable virtual screening tools for database mining or chemical library design.

We evaluated support vector machines (SVM) as virtual screening tools for searching Src inhibitors from large compound libraries.

All these virtual screening tools using AutoDock4 have two requirements: access to dedicated HPC Linux clusters and strong computer skills in Linux systems.

The process can be applied either as a de novo design or a virtual screening tool.

These classification models could be used as a virtual screening tool to predict the active class of new candidates.

Rapid Overlay of Chemical Structures (ROCS), which can rapidly identify potentially active compounds by shape comparison, is recognized as a powerful virtual screening tool.

To select specific inhibitors for the STAT protein of interest, we designed and implemented a five step comparative virtual screening tool, which we named – CAVS (comparative approach for virtual screening).

A ligand based virtual screening tool (GPURFSCREEN) that uses random forests on GPU systems has been proposed and evaluated in this paper.