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MetaPrint2D specifications

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Unique identifier OMICS_13836
Name MetaPrint2D
Interface Web user interface
Restrictions to use None
Input data SMILES string
Input format SMILES
License GNU General Public License version 3.0
Computer skills Basic
Stability No
Maintained No

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Publications for MetaPrint2D

MetaPrint2D citations

 (12)
library_books

Virtual screening, Docking, ADMET and System Pharmacology studies on Garcinia caged Xanthone derivatives for Anticancer activity

2018
Sci Rep
PMCID: 5883056
PMID: 29615704
DOI: 10.1038/s41598-018-23768-7

[…] saminase (SGPT), and lactate dehydrogenase (LDH) enzymes when administered. These findings will be helpful to set dose-ranges. These studies were performed by using the ADMET PredictorTM, MetaDrugTM, MetaPrint2D, MedChem DesignerTM and TOPKAT module of Discovery Studio molecular modeling software. […]

library_books

A novel approach for the prediction of species specific biotransformation of xenobiotic/drug molecules by the human gut microbiota

2017
Sci Rep
PMCID: 5575299
PMID: 28852076
DOI: 10.1038/s41598-017-10203-6

[…] vailable for predicting drug metabolism are primarily based on human phase-I (hydrolysis, oxidation and reduction reactions) and phase-II (conjugation reactions) metabolic processes, namely MetaSite, Metaprint2D, ADMET predictor, Metabolism Module simulations Plus (http://www.simulations-plus.com/), RS-WebPredictor and FAME. To our knowledge, there is no tool or computational approach available to […]

library_books

RD Metabolizer: an integrated and reaction types extensive approach to predict metabolic sites and metabolites of drug like molecules

2017
Chem Cent J
PMCID: 5515729
PMID: 29086838
DOI: 10.1186/s13065-017-0290-4

[…] Compared with the 2D fingerprint similarity model built in SPORCalc (former version of MetaPrint2D) [], an exact match operator was introduced to establish the fingerprint similarity model in our method. The exact match operator required that the corresponding top three rows in two fing […]

library_books

The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching

2017
J Cheminform
PMCID: 5461230
DOI: 10.1186/s13321-017-0220-4

[…] er of projects have employed the CDK as a general cheminformatics toolkit. Examples include jCompoundMapper [], ScaffoldHunter [, ], OMG [], PaDEL [], ChemDes [], ReactPRED [], SMSD [–], WhichCyp [], MetaPrint2D [], MetFrag [], and the IUPHAR/BPS Guide to Pharmacology [], BRENDA [] and QSAR DataBank [] databases. A number of such tools were initially developed using older versions of the CDK and a […]

library_books

Predicting the Metabolic Sites by Flavin Containing Monooxygenase on Drug Molecules Using SVM Classification on Computed Quantum Mechanics and Circular Fingerprints Molecular Descriptors

2017
PLoS One
PMCID: 5224990
PMID: 28072829
DOI: 10.1371/journal.pone.0169910

[…] MetaPrint2D [] and Metasite [] are the two known packages that can be also used to predict SOMs by Phase I enzymes. The former was a free online tool and was employed here on the same test set for com […]

library_books

N [11C]Methyl AMD3465 PET as a Tool for In Vivo Measurement of Chemokine Receptor 4 (CXCR4) Occupancy by Therapeutic Drugs

2016
PMCID: 5498639
PMID: 27896627
DOI: 10.1007/s11307-016-1028-8

[…] racer was slowly metabolized in vivo, as approximately 70% of N-[11C]methyl-AMD3465 was still intact 1 h after tracer injection. Only one polar radioactive metabolite was detected in plasma (Fig. a). MetaPrint2D software (Cambridge) predicted that this metabolite of N-[11C]methyl-AMD3465 was either formed by dealkylation at an amine group in the cyclam ring or hydroxylation of a secondary nitrogen […]


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MetaPrint2D institution(s)
Safety Assessment, AstraZeneca Research & Development, Mölndal, Sweden; Department of Pharmaceutical Biosciences, Uppsala University, Uppsala, Sweden; Unilever Centre for Molecular Sciences Informatics, University Chemical Laboratory, Cambridge, UK
MetaPrint2D funding source(s)
This work was supported by AstraZeneca R&D; the Swedish VR (04X-05957); Uppsala University (KoF 07); Boeringer-Ingelheim and Unilever.

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