Chembench statistics

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Chembench specifications

Information


Unique identifier OMICS_18021
Name Chembench
Interface Web user interface
Restrictions to use None
Programming languages Javascript
Computer skills Basic
Stability Stable
Maintained Yes

Maintainer


  • person_outline Alexander Tropsha <>

Publication for Chembench

Chembench in publications

 (4)
PMCID: 5826228
PMID: 29515993
DOI: 10.3389/fchem.2018.00030

[…] ; bhatia et al., ; bhhatarai et al., ). our group developed admetsar that can also predict toxicity of compounds in smiles format (cheng et al., )., web servers such as chemsar (dong et al., ) and chembench (capuzzi et al., ) enable users to build custom models for particular use with machine learning methods and molecular descriptors. for chemists who have in-house data for some particular […]

PMCID: 4540130
PMID: 26206368
DOI: 10.5620/eht.s2015007

[…] open and commercial qsar prediction software packages including the estimation program interface (epi) suite [], vega [], test [], toxpredict [], toxtree [], ochem [], demetra [], coralsea [], chembench [], and the commercial program topkat []. we selected one or more qsar models from each software package for each endpoint that needed to be predicted. because different software packages […]

PMCID: 4478615
PMID: 25994950
DOI: 10.1021/acs.jcim.5b00143

[…] for storing and sharing chemistry and biology data will be useful for decision making. some resources exist such as qsardb.org and ochem.eu for public model sharing and development,, while another, chembench, provides a resource for creating and using models and other cheminformatics tools privately. our work, proposing that open source descriptors and algorithms are comparable to commercial […]

PMCID: 3985444
PMID: 24410373
DOI: 10.1021/ci400460q

[…] hits by the means of virtual screening of chemical libraries. all qsar models developed and validated in this study as virtual screening tools to identify 5ht1a ligands are available from the chembench portal (chembench.mml.unc.edu)., the number of compounds chosen from all six screening libraries by different ncutoff values, model predicted and experiment tested data for 5-ht1a screening […]


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Chembench institution(s)
Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC, USA; Department of Computer Science, University of North Carolina at Chapel Hill, Chapel Hill, NC, USA

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