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MetabolExpert specifications


Unique identifier OMICS_15727
Name MetabolExpert
Software type Package/Module
Interface Graphical user interface
Restrictions to use License purchase required
Operating system Unix/Linux, Windows
Computer skills Medium
Stability Stable
Maintained Yes


No version available


  • person_outline PrologP Team

Publication for MetabolExpert

MetabolExpert citations


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

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

[…] ining approaches and combined approaches. Expert systems mainly employ generic metabolic rules derived by expert to predict structures of metabolites. Typical examples of expert systems are META [–], MetabolExpert [], Meteor [], SyGMa [], TIMES []. For the fingerprint-based data mining approaches, MetaPrint2D-React [], an extension of MetaPrint2D, is a typical and representative method. It is and […]


Systems Pharmacology in Small Molecular Drug Discovery

Int J Mol Sci
PMCID: 4783977
PMID: 26901192
DOI: 10.3390/ijms17020246

[…] e prediction of drug metabolism, mainly contain some commercially available like METEOR (is an expert method to anticipate the possible metabolic fate of compound based on its chemical structure) [], MetabolExpert (is an expert system for predicting metabolism of substances) [] and META (is a knowledge-based expert system stimulating the biotransformation of xenobiotics) []. All knowledge-based ca […]


Building a virtual ligand screening pipeline using free software: a survey

Brief Bioinform
PMCID: 4793892
PMID: 26094053
DOI: 10.1093/bib/bbv037

[…] d accuracy or squared error, the standard deviation and Fisher’s F-value can be used (see [] for a review of QSPR validation methods).Apart from QSPR models, rule-based expert systems like METEOR [], MetabolExpert [] and META [] use large knowledge bases of biotransformation reactions to provide rough indications of the possible metabolic routes for a compound. Expert systems have also been propos […]


Mass Spectrometry Based Identification of Geometric Isomers during Metabolic Stability Study of a New Cytotoxic Sulfonamide Derivatives Supported by Quantitative Structure Retention Relationships

PLoS One
PMCID: 4043666
PMID: 24893169
DOI: 10.1371/journal.pone.0098096

[…] c profile, which is one of the main reasons of a drug withdrawal from the market . Some open-source metabolic software is available e.g. SMARTCyp , admetSAR , MetaPrint2D as well as commercial ones: MetabolExpert (CompuDrug International, Bal Harbor, FL, USA) or Meteor Nexus (Lhasa Limited, Leeds, United Kingdom). Nevertheless, in vitro experiments followed by qualitative and quantitative analysi […]


Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms

J Chem Inf Model
PMCID: 3317594
PMID: 22339582
DOI: 10.1021/ci200542m

[…] erent even in closely related mammalian species, so some expert systems have been developed to allow filtering of specific subsets of the data to a specific species.Examples of expert systems include MetabolExpert, META,Meteor, University of Minnesota Pathway Prediction System (UM-PPS), Systematic Generation of potential Metabolites (SyGMa), and TImes MEtabolism Simulator (TIMES), as described bel […]


Advances in structure elucidation of small molecules using mass spectrometry

PMCID: 3015162
PMID: 21289855
DOI: 10.1007/s12566-010-0015-9

[…] tion of phase II metabolites. In recent years, software expert algorithms for metabolite predictions have been developed, and this includes tools such as DEREK, Catabol, LHASA, MetaboGen, METEOR, and MetabolExpert [–]. The software works along known metabolic transformation rules and performs an in silico prediction of possible metabolites. Those metabolite structures can be identified later eithe […]

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MetabolExpert institution(s)
CompuDrug Ltd, Budapest, Hungary

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