Virtual Ligand Screening for Structure-based Drug Design: Approaches and Progress

Virtual Ligand Screening for Structure-based Drug Design: Approaches and Progress

Recent progress in human genomics and proteomics has significantly increased the number of macromolecular targets potentially involved in drug discovery campaigns. Today technologies like combinatorial chemistry and high-throughput screening (HTS) authorize biological assays of a large number of sma...

Full description

Bibliographic Details
Main Authors: Olivier Sperandio, Maria A. Miteva, Bruno O. Villoutreix
Format: Article
Language:English
Published: Academic Publishing House 2007-10-01
Series:Bioautomation
Subjects:
Virtual screening
Structure-based drug design
Review
Online Access:http://www.clbme.bas.bg/bioautomation/2007/vol_7.1/files/7_4.5.pdf
id doaj-ff15b8741a9e4e538ca40e68434b1c85
record_format Article
spelling doaj-ff15b8741a9e4e538ca40e68434b1c852020-11-25T03:08:39ZengAcademic Publishing HouseBioautomation1313-261X1312-451X2007-10-0171104121Virtual Ligand Screening for Structure-based Drug Design: Approaches and ProgressOlivier SperandioMaria A. MitevaBruno O. VilloutreixRecent progress in human genomics and proteomics has significantly increased the number of macromolecular targets potentially involved in drug discovery campaigns. Today technologies like combinatorial chemistry and high-throughput screening (HTS) authorize biological assays of a large number of small molecules against the therapeutically relevant targets. However the escalating costs highlight the need of developing novel approaches while still allowing one to explore larger chemical diversity. In this respect, virtual ligand screening (VLS) is established as an attractive approach to handle large sets of compounds and to improve the "hit-rate" of drug discovery programs. Here, we review the main VLS techniques applied for structure-based drug design and we focus on key concepts in the molecular docking–scoring methodology. http://www.clbme.bas.bg/bioautomation/2007/vol_7.1/files/7_4.5.pdf Virtual screeningStructure-based drug designReview
collection DOAJ
language English
format Article
sources DOAJ
author Olivier Sperandio
Maria A. Miteva
Bruno O. Villoutreix
spellingShingle Olivier Sperandio
Maria A. Miteva
Bruno O. Villoutreix
Virtual Ligand Screening for Structure-based Drug Design: Approaches and Progress
Bioautomation
Virtual screening
Structure-based drug design
Review
author_facet Olivier Sperandio
Maria A. Miteva
Bruno O. Villoutreix
author_sort Olivier Sperandio
title Virtual Ligand Screening for Structure-based Drug Design: Approaches and Progress
title_short Virtual Ligand Screening for Structure-based Drug Design: Approaches and Progress
title_full Virtual Ligand Screening for Structure-based Drug Design: Approaches and Progress
title_fullStr Virtual Ligand Screening for Structure-based Drug Design: Approaches and Progress
title_full_unstemmed Virtual Ligand Screening for Structure-based Drug Design: Approaches and Progress
title_sort virtual ligand screening for structure-based drug design: approaches and progress
publisher Academic Publishing House
series Bioautomation
issn 1313-261X
1312-451X
publishDate 2007-10-01
description Recent progress in human genomics and proteomics has significantly increased the number of macromolecular targets potentially involved in drug discovery campaigns. Today technologies like combinatorial chemistry and high-throughput screening (HTS) authorize biological assays of a large number of small molecules against the therapeutically relevant targets. However the escalating costs highlight the need of developing novel approaches while still allowing one to explore larger chemical diversity. In this respect, virtual ligand screening (VLS) is established as an attractive approach to handle large sets of compounds and to improve the "hit-rate" of drug discovery programs. Here, we review the main VLS techniques applied for structure-based drug design and we focus on key concepts in the molecular docking–scoring methodology.
topic Virtual screening
Structure-based drug design
Review
url http://www.clbme.bas.bg/bioautomation/2007/vol_7.1/files/7_4.5.pdf
work_keys_str_mv AT oliviersperandio virtualligandscreeningforstructurebaseddrugdesignapproachesandprogress
AT mariaamiteva virtualligandscreeningforstructurebaseddrugdesignapproachesandprogress
AT brunoovilloutreix virtualligandscreeningforstructurebaseddrugdesignapproachesandprogress
_version_ 1724664977733713920

Similar Items