Portals and Web-Based Resources for Virtual Screening.

Abstract:

:Virtual screening for active compounds has become an essential step within the drug development pipeline. The computer based prediction of compound binding modes is one of the most time and cost efficient methods for screening ligand libraries and enrich results of potential drugs. Here we present an overview about currently available online resources regarding compound databases, docking applications, and science gateways for drug discovery and virtual screening, in order to help structural biologists in choosing the best tools for their analysis. The appearance of the user interface, authentication and security aspects, data management, and computational performance will be discussed. We anticipate a broad overview about currently available solutions, guiding computational chemists and users from related fields towards scientifically reliable results.

journal_name

Curr Drug Targets

journal_title

Current drug targets

authors

Krüger J,Thiel P,Merelli I,Grunzke R,Gesing S

doi

10.2174/1389450117666160201105806

subject

Has Abstract

pub_date

2016-01-01 00:00:00

pages

1649-1660

issue

14

eissn

1389-4501

issn

1873-5592

pii

CDT-EPUB-73355

journal_volume

17

pub_type

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