https://doi.org/10.26434/chemr...
Article . 2019 . Peer-reviewed
License: CC BY NC ND
Data sources: Crossref
Journal of Chemical Theory and Computation
Article . 2019 . Peer-reviewed
License: STM Policy #29
Data sources: Crossref
All Research products
<script type="text/javascript">
<!--
document.write('<div id="oa_widget"></div>');
document.write('<script type="text/javascript" src="https://www.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=undefined&type=result"></script>');
-->
</script> For further information contact us at helpdesk@openaire.eu
Docking Flexible Cyclic Peptides with AutoDock CrankPep
NIH| AutoDock-FR: A Modular Approach to Flexible Receptor Docking
Authors: Yuqi Zhang; Michel F. Sanner;
Docking Flexible Cyclic Peptides with AutoDock CrankPep
Abstract
While a new therapeutic cyclic peptide is approved nearly every year, docking large macrocycles has remained challenging. Here, we present a new version of our peptide docking software AutoDock CrankPep (ADCP), extended to dock peptides cyclized through their backbone and/or sidechain disulfide bonds. We show that within the top 10 solutions, ADCP identifies the proper interactions for 71% of a dataset of 38 complexes, thus making it a useful tool for rational peptide-based drug design.
Related Organizations
- Scripps Research Institute United States
- SCRIPPS RESEARCH INSTITUTE
Keywords
Molecular Docking Simulation, Drug Design, Disulfides, Peptides, Cyclic, Software
Molecular Docking Simulation, Drug Design, Disulfides, Peptides, Cyclic, Software
All relations
45 Research products, page 1 of 5
- 2020IsRelatedTo
- 2015IsRelatedTo
- 2017IsRelatedTo
- 2009IsRelatedTo
- 2020IsRelatedTo
- 2015IsRelatedTo
- 1998IsRelatedTo
chevron_left - 1
- 2
- 3
- 4
- 5
chevron_right
40 bioentities, page 1 of 2
chevron_left - 1
- 2
chevron_right
citations This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).45 popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.Top 1% influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).Top 10% impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.Top 10%
citations
Citations provided by BIP!
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
popularity
Popularity provided by BIP!
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
45
Top 1%
Top 10%
Top 10%
hybrid
Fields of Science (4) View all
Fields of Science
