Molfind statistics

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Molfind specifications

Information


Unique identifier OMICS_25347
Name Molfind
Software type Application/Script
Interface Graphical user interface
Restrictions to use Academic or non-commercial use
Operating system Unix/Linux
Programming languages Java
Computer skills Medium
Maintained No

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Publication for Molfind

Molfind in publications

 (2)
PMCID: 5499862
PMID: 28520864
DOI: 10.1093/gigascience/gix037

[…] besides the java web interface, a command line version and an r package are provided, which are more suitable for batch processing and integration with other tools. in a very similar approach, molfind [] retrieves candidates from databases based on exact mass, filters them by comparing an experimentally measured retention index, ecom50 (the energy in ev required to fragment 50% […]

PMCID: 4004193
PMID: 24640936
DOI: 10.1021/ac500405x

[…] were done with gaussian09. all structure manipulations (generation of ionized forms and molecular mechanics based conformers) and input file preparations (for gaussian09 and mobcal) were done using molfind’s tools panel. finally, a modified version of mobcal− optimized according to the room temperature n2-based trajectory method (tm) was used for calculating average collision cross-sectional […]


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Molfind institution(s)
Department of Pharmaceutical Sciences, University of Connecticut, Storrs, CT, USA; Hall Associates Consulting, Quincy, MA, USA; Department of Chemistry, Eastern Nazarene College, Quincy, MA, USA; Waters Corporation, Beverly, MA, USA
Molfind funding source(s)
Supported by NIH grant 1R01GM087714.

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