Abstract:
AIM:The use of 3D information has shown impact in numerous applications in drug design. However, it is often under-utilized and traditionally limited to specialists. We want to change that, and present an approach making 3D information and molecular modeling accessible and easy-to-use 'for the people'. METHODOLOGY/RESULTS:A user-friendly and collaborative web-based platform (3D-Lab) for 3D modeling, including a blazingly fast virtual screening capability, was developed. 3D-Lab provides an interface to automatic molecular modeling, like conformer generation, ligand alignments, molecular dockings and simple quantum chemistry protocols. 3D-Lab is designed to be modular, and to facilitate sharing of 3D-information to promote interactions between drug designers. Recent enhancements to our open-source virtual reality tool Molecular Rift are described. CONCLUSION:The integrated drug-design platform allows drug designers to instantaneously access 3D information and readily apply advanced and automated 3D molecular modeling tasks, with the aim to improve decision-making in drug design projects.
journal_name
Future Med Chemjournal_title
Future medicinal chemistryauthors
Grebner C,Norrby M,Enström J,Nilsson I,Hogner A,Henriksson J,Westin J,Faramarzi F,Werner P,Boström Jdoi
10.4155/fmc-2016-0081subject
Has Abstractpub_date
2016-09-01 00:00:00pages
1739-52issue
14eissn
1756-8919issn
1756-8927journal_volume
8pub_type
杂志文章abstract::Graphical abstract [Formula: see text]. ...
journal_title:Future medicinal chemistry
pub_type: 社论
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pub_type: 杂志文章,评审
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journal_title:Future medicinal chemistry
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journal_title:Future medicinal chemistry
pub_type: 杂志文章,评审
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更新日期:2013-10-01 00:00:00
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更新日期:2017-04-01 00:00:00
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journal_title:Future medicinal chemistry
pub_type: 杂志文章
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更新日期:2011-12-01 00:00:00
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更新日期:2020-04-01 00:00:00
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abstract:BACKGROUND:Due to the complex etiology of neurodegenerative diseases, there is growing interest in multitarget drugs. In this study we synthesized and evaluated a new series of compounds, with benzo[f]coumarin structure, as potential inhibitors of MAO-A, MAO-B, AChE and BuChE. RESULTS:In vitro studies show that most o...
journal_title:Future medicinal chemistry
pub_type: 杂志文章
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更新日期:2014-03-01 00:00:00
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pub_type: 杂志文章,评审
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更新日期:2017-07-01 00:00:00
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