SMARTCyp specifications

Information


Unique identifier OMICS_07390
Name SMARTCyp
Interface Web user interface
Restrictions to use None
Computer skills Basic
Version 2.4.2
Stability Stable
Maintained No

Publications for SMARTCyp

SMARTCyp in publications

 (6)
PMCID: 5224990
PMID: 28072829
DOI: 10.1371/journal.pone.0169910

[…] by cyp450 have been developed. these approaches can be roughly divided into the following two categories namely, the ligand (substrate) based and the structure (enzyme) based ones. for examples, smartcyp [] is a method that using a database of activation energies computed from quantum mechanics for a variety of ligand fragments and an accessibility descriptor computed to rank […]

PMCID: 5085718
PMID: 27735849
DOI: 10.3390/ijms17101686

[…] is a substrate of certain metabolic enzyme []. the proposed of mmrs made it possible to determine the metabolism of drugs and give information about metabolic enzyme simultaneously., we concur the smartcyp authors’ view that false negatives (which are inevitable in the experimental data) always lead to minor signal-to-noise []. we believe this is not a secret in the domain of metabolism […]

PMCID: 4855699
PMID: 27199759
DOI: 10.3389/fphar.2016.00117

[…] h as well as in solid form for 120 h. the illuminance was set at 500 w/m2., ivabradine is metabolized by cytochrome p450. to calculate the probable metabolites, toxtree program was used (), applying smartcyp method to predict the fragments in the molecule, which are the most susceptible to activity of cytochrome p450., for the calculation of toxicity (cyp3a4, cyp2d6, cyp2c9, cyp2c19, […]

PMCID: 4827534
PMID: 27162970
DOI: 10.1021/acscentsci.5b00131

[…] the initial intermediate formed during epoxidation by cytochromes p450.,, while reasonable, πp occupancy has never been proposed as a way to identify soe., the second most important descriptor was smartcyp reactivity, with a performance drop of 2.5%. the relevance of smartcyp reactivity is readily understandable, because it predicts the sites of cytochromes p450 metabolism of drug-like […]

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

[…] related to an inappropriate metabolic and/or pharmacokinetic 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, […]


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SMARTCyp institution(s)
Biostructural Research, Department of Medicinal Chemistry, Faculty of Pharmaceutical Sciences, University of Copenhagen, Copenhagen, Denmark; Universitetsparken 2, Copenhagen, Denmark; Center for Biotechnology and Interdisciplinary Studies, Department of Chemistry and Chemical Biology, Rensselaer Polytechnic Institute, Troy, New York, NY, USA

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