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Chembench specifications


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


  • person_outline Alexander Tropsha

Publication for Chembench

Chembench citations


In Silico Prediction of Chemical Toxicity for Drug Design Using Machine Learning Methods and Structural Alerts

PMCID: 5826228
PMID: 29515993
DOI: 10.3389/fchem.2018.00030

[…] ers, ; 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 end […]


QSAR DataBank repository: open and linked qualitative and quantitative structure–activity relationship models

J Cheminform
PMCID: 4479250
PMID: 26110025
DOI: 10.1186/s13321-015-0082-6

[…] model(s).The choice of web-based integrated modelling environments is much broader. The list of model databases that also provide model development and/or prediction functionality includes OCHEM [], Chembench [], AMBIT2/OpenTox API [] and GUSAR from the NIH []. Additionally, notable collections of (Q)SARs are implemented and distributed as integral parts of stand-alone software solutions with fre […]


Assessment of quantitative structure activity relationship of toxicity prediction models for South Korean chemical substance control legislation

PMCID: 4540130
PMID: 26206368
DOI: 10.5620/eht.s2015007
call_split See protocol

[…] -known 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 ca […]


Open Source Bayesian Models. 1. Application to ADME/Tox and Drug Discovery Datasets

J Chem Inf Model
PMCID: 4478615
PMID: 25994950
DOI: 10.1021/acs.jcim.5b00143

[…] d for storing and sharing chemistry and biology data will be useful for decision making. Some resources exist such as and 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 sof […]


Predicting chemically induced skin reactions. Part II: QSAR models of skin permeability and the relationships between skin permeability and skin sensitization

Toxicol Appl Pharmacol
PMCID: 4408226
PMID: 25560673
DOI: 10.1016/j.taap.2014.12.013

[…] ng the AD for our models) the performance of our model is still higher (Q2ext = 71% vs. 66%). The compiled datasets and all the models developed in this study have been made publicly available at the Chembench Web Portal ( use of skin permeability and sensitization values imputed by our QSAR models allowed us to examine the relationships between these two endpoints […]


Application of Quantitative Structure–Activity Relationship Models of 5 HT1A Receptor Binding to Virtual Screening Identifies Novel and Potent 5 HT1A Ligands

J Chem Inf Model
PMCID: 3985444
PMID: 24410373
DOI: 10.1021/ci400460q

[…] diverse 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 ( […]


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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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