Abstract
In the last decade mass screening strategies became the main source of leads in drug discovery settings. Although high throughput (HTS) and virtual screening (VS) realize the same concept the different nature of these lead discovery strategies (experimental vs theoretical) results that they are typically applied separately. The majority of drug leads are still identified by hit-to-lead optimization of screening hits. Structural information on the target as well as on bound ligands, however, make structure-based and ligand-based virtual screening available for the identification of alternative chemical starting points. Although, the two techniques have rarely been used together on the same target, here we review the existing prominent studies on their true integration. Various approaches have been shown to apply the combination of HTS and VS and to better use them in lead generation. Although several attempts on their integration have only been considered at a conceptual level, there are numerous applications underlining its relevance that early-stage pharmaceutical drug research could benefit from a combined approach.
Keywords: Virtual screening, high throughput screening, integration, parallel screening, focused screening, sequential screening, Lead Discovery, biological activity
Combinatorial Chemistry & High Throughput Screening
Title: Integration of Virtual and High Throughput Screening in Lead Discovery Settings
Volume: 14 Issue: 10
Author(s): Timea Polgar and Gyorgy M. Keseru
Affiliation:
Keywords: Virtual screening, high throughput screening, integration, parallel screening, focused screening, sequential screening, Lead Discovery, biological activity
Abstract: In the last decade mass screening strategies became the main source of leads in drug discovery settings. Although high throughput (HTS) and virtual screening (VS) realize the same concept the different nature of these lead discovery strategies (experimental vs theoretical) results that they are typically applied separately. The majority of drug leads are still identified by hit-to-lead optimization of screening hits. Structural information on the target as well as on bound ligands, however, make structure-based and ligand-based virtual screening available for the identification of alternative chemical starting points. Although, the two techniques have rarely been used together on the same target, here we review the existing prominent studies on their true integration. Various approaches have been shown to apply the combination of HTS and VS and to better use them in lead generation. Although several attempts on their integration have only been considered at a conceptual level, there are numerous applications underlining its relevance that early-stage pharmaceutical drug research could benefit from a combined approach.
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Cite this article as:
Polgar Timea and M. Keseru Gyorgy, Integration of Virtual and High Throughput Screening in Lead Discovery Settings, Combinatorial Chemistry & High Throughput Screening 2011; 14 (10) . https://dx.doi.org/10.2174/138620711797537148
DOI https://dx.doi.org/10.2174/138620711797537148 |
Print ISSN 1386-2073 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5402 |
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