SOMP: web server for in silico prediction of sites of metabolism for drug-like compounds

Bioinformatics
Anastasia RudikVladimir V Poroikov

Abstract

A new freely available web server site of metabolism predictor to predict the sites of metabolism (SOM) based on the structural formula of chemicals has been developed. It is based on the analyses of 'structure-SOM' relationships using a Bayesian approach and labelled multilevel neighbourhoods of atoms descriptors to represent the structures of over 1000 metabolized xenobiotics. The server allows predicting SOMs that are catalysed by 1A2, 2C9, 2C19, 2D6 and 3A4 isoforms of cytochrome P450 and enzymes of the UDP-glucuronosyltransferase family. The average invariant accuracy of prediction that was calculated for the training sets (using leave-one-out cross-validation) and evaluation sets is 0.9 and 0.95, respectively. Freely available on the web at http://www.way2drug.com/SOMP.

References

Jun 3, 1988·Science·J A Swets
Jul 24, 2001·Current Drug Metabolism·C D KingT R Tephly
Aug 12, 2004·Drug Metabolism and Disposition : the Biological Fate of Chemicals·J Andrew WilliamsSimon E Ball
May 23, 2006·Journal of Chemical Information and Modeling·Rajarshi GuhaEgon L Willighagen
Aug 30, 2008·Expert Opinion on Drug Metabolism & Toxicology·David Fv Lewis, Yuko Ito
Oct 16, 2010·Bioinformatics·Patrik RydbergLars Olsen
May 23, 2013·Journal of Cheminformatics·Bruno Bienfait, Peter Ertl
Jan 15, 2014·Journal of Chemical Information and Modeling·Anastasia V RudikVladimir V Poroikov

❮ Previous
Next ❯

Citations

Jun 22, 2016·Bioinformatics·Na Le DangS Joshua Swamidass
Sep 10, 2016·ACS Central Science·Tyler B HughesS Joshua Swamidass
Sep 22, 2016·Journal of Cheminformatics·Ola SpjuthNina Jeliazkova
Oct 14, 2016·International Journal of Molecular Sciences·Shuai-Bing HeYan-Jiang Qiao
Jan 19, 2017·Chemical Research in Toxicology·Tyler B Hughes, S Joshua Swamidass
Mar 28, 2017·Journal of Chemical Information and Modeling·Anastasia V RudikVladimir V Poroikov
Dec 21, 2016·Journal of Cheminformatics·Anastasia V RudikVladimir V Poroikov
Nov 22, 2017·SAR and QSAR in Environmental Research·A V RudikV V Poroikov
Nov 25, 2018·Chemical Biology & Drug Design·Jonathan D Tyzack, Johannes Kirchmair
Apr 6, 2019·Biomedit︠s︡inskai︠a︡ khimii︠a︡·A V RudikV V Poroikov
Jan 25, 2019·Current Topics in Medicinal Chemistry·Alexander V DmitrievVladimir V Poroikov
Sep 24, 2019·SAR and QSAR in Environmental Research·A V RudikV V Poroikov
Nov 7, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Alexander DmitrievVladimir Poroikov
Jun 30, 2019·Frontiers in Chemistry·Christina de Bruyn KopsJohannes Kirchmair
Mar 3, 2020·Biomedit︠s︡inskai︠a︡ khimii︠a︡·V V Poroikov
Mar 15, 2019·Journal of Bioinformatics and Computational Biology·Anastasiya RudikVladimir Poroikov
Sep 5, 2019·SAR and QSAR in Environmental Research·A V DmitrievV V Poroikov
Jul 10, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Yamen AlkhateebKhozirah Shaari
Jan 14, 2020·Journal of Medicinal Chemistry·Ziyi YangDongsheng Cao
Feb 11, 2020·Journal of Chemical Information and Modeling·Na Le DangS Joshua Swamidass
Jun 12, 2020·Journal of Chemical Information and Modeling·Noah R FlynnS Joshua Swamidass
Sep 4, 2020·Journal of Chemical Information and Modeling·Tyler B HughesS Joshua Swamidass
Apr 19, 2019·ACS Medicinal Chemistry Letters·Angelica MazzolariAndreas Bender
Dec 4, 2020·Journal of Chemical Information and Modeling·Charleen G Don, Martin Smieško
Dec 27, 2018·Journal of Chemical Information and Modeling·Yingchun CaiYun Tang
Jul 31, 2019·Journal of Chemical Information and Modeling·Martin ŠíchoJohannes Kirchmair
Oct 29, 2020·Chemical Research in Toxicology·Andrés Reyes-ChaparroAdolfo Sierra-Santoyo
Sep 14, 2021·Journal of Agricultural and Food Chemistry·Yan OuyangGe-Fei Hao
Oct 17, 2021·ChemMedChem·Simone Q PantaleãoKathia Maria Honorio

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.