Prediction of modulators of pyruvate kinase in smiles text using aprori methods

Jason Caronna, Rojita Sharma, Jonathan Marra, Virginia L. Iuorno, Katherine G. Herbert, Jeffrey H. Toney

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Pyruvate kinase is an enzyme that catalyzes the formation of pyruvate from phosphenolpyruvate in glycolysis. There is a wealth of data on the activity of certain molecules and their effects on pyruvate kinase. This project aims to create an application that uses a pyruvate kinase dataset to determine the nature of unidentified molecules; whether or not they would be activators or inhibitors of this enzyme. This application uses an Apriori algorithm to identify or predict modulators of pyruvate kinase. This initial study focuses on simplified molecular input line entry specification (SMILES) text as target data to be mined. The three dimensional structure of pyruvate kinase is known and accessible though the Protein Data Bank (e.g., PDB code IA3W).

Original languageEnglish
Title of host publicationITiCSE 2007
Subtitle of host publication12th Annual Conference on Innovation and Technology in Computer Science Education - Inclusive Education in Computer Science
Number of pages1
DOIs
StatePublished - 27 Aug 2007
EventITiCSE 2007: 12th Annual Conference on Innovation and Technology in Computer Science Education - Inclusive Education in Computer Science - Dundee, Scotland, United Kingdom
Duration: 25 Jun 200727 Jun 2007

Publication series

NameITiCSE 2007: 12th Annual Conference on Innovation and Technology in Computer Science Education - Inclusive Education in Computer Science

Other

OtherITiCSE 2007: 12th Annual Conference on Innovation and Technology in Computer Science Education - Inclusive Education in Computer Science
CountryUnited Kingdom
CityDundee, Scotland
Period25/06/0727/06/07

Fingerprint

Modulators
Enzymes
data bank
Molecules
Proteins
Specifications
Glycolysis

Keywords

  • Apriori
  • Confidence & support
  • Data mining
  • Enzymes

Cite this

Caronna, J., Sharma, R., Marra, J., Iuorno, V. L., Herbert, K. G., & Toney, J. H. (2007). Prediction of modulators of pyruvate kinase in smiles text using aprori methods. In ITiCSE 2007: 12th Annual Conference on Innovation and Technology in Computer Science Education - Inclusive Education in Computer Science (ITiCSE 2007: 12th Annual Conference on Innovation and Technology in Computer Science Education - Inclusive Education in Computer Science). https://doi.org/10.1145/1268784.1268918
Caronna, Jason ; Sharma, Rojita ; Marra, Jonathan ; Iuorno, Virginia L. ; Herbert, Katherine G. ; Toney, Jeffrey H. / Prediction of modulators of pyruvate kinase in smiles text using aprori methods. ITiCSE 2007: 12th Annual Conference on Innovation and Technology in Computer Science Education - Inclusive Education in Computer Science. 2007. (ITiCSE 2007: 12th Annual Conference on Innovation and Technology in Computer Science Education - Inclusive Education in Computer Science).
@inproceedings{ed245ec5fda54082aae67eb6a1c7cc0f,
title = "Prediction of modulators of pyruvate kinase in smiles text using aprori methods",
abstract = "Pyruvate kinase is an enzyme that catalyzes the formation of pyruvate from phosphenolpyruvate in glycolysis. There is a wealth of data on the activity of certain molecules and their effects on pyruvate kinase. This project aims to create an application that uses a pyruvate kinase dataset to determine the nature of unidentified molecules; whether or not they would be activators or inhibitors of this enzyme. This application uses an Apriori algorithm to identify or predict modulators of pyruvate kinase. This initial study focuses on simplified molecular input line entry specification (SMILES) text as target data to be mined. The three dimensional structure of pyruvate kinase is known and accessible though the Protein Data Bank (e.g., PDB code IA3W).",
keywords = "Apriori, Confidence & support, Data mining, Enzymes",
author = "Jason Caronna and Rojita Sharma and Jonathan Marra and Iuorno, {Virginia L.} and Herbert, {Katherine G.} and Toney, {Jeffrey H.}",
year = "2007",
month = "8",
day = "27",
doi = "10.1145/1268784.1268918",
language = "English",
isbn = "1595936106",
series = "ITiCSE 2007: 12th Annual Conference on Innovation and Technology in Computer Science Education - Inclusive Education in Computer Science",
booktitle = "ITiCSE 2007",

}

Caronna, J, Sharma, R, Marra, J, Iuorno, VL, Herbert, KG & Toney, JH 2007, Prediction of modulators of pyruvate kinase in smiles text using aprori methods. in ITiCSE 2007: 12th Annual Conference on Innovation and Technology in Computer Science Education - Inclusive Education in Computer Science. ITiCSE 2007: 12th Annual Conference on Innovation and Technology in Computer Science Education - Inclusive Education in Computer Science, ITiCSE 2007: 12th Annual Conference on Innovation and Technology in Computer Science Education - Inclusive Education in Computer Science, Dundee, Scotland, United Kingdom, 25/06/07. https://doi.org/10.1145/1268784.1268918

Prediction of modulators of pyruvate kinase in smiles text using aprori methods. / Caronna, Jason; Sharma, Rojita; Marra, Jonathan; Iuorno, Virginia L.; Herbert, Katherine G.; Toney, Jeffrey H.

ITiCSE 2007: 12th Annual Conference on Innovation and Technology in Computer Science Education - Inclusive Education in Computer Science. 2007. (ITiCSE 2007: 12th Annual Conference on Innovation and Technology in Computer Science Education - Inclusive Education in Computer Science).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

TY - GEN

T1 - Prediction of modulators of pyruvate kinase in smiles text using aprori methods

AU - Caronna, Jason

AU - Sharma, Rojita

AU - Marra, Jonathan

AU - Iuorno, Virginia L.

AU - Herbert, Katherine G.

AU - Toney, Jeffrey H.

PY - 2007/8/27

Y1 - 2007/8/27

N2 - Pyruvate kinase is an enzyme that catalyzes the formation of pyruvate from phosphenolpyruvate in glycolysis. There is a wealth of data on the activity of certain molecules and their effects on pyruvate kinase. This project aims to create an application that uses a pyruvate kinase dataset to determine the nature of unidentified molecules; whether or not they would be activators or inhibitors of this enzyme. This application uses an Apriori algorithm to identify or predict modulators of pyruvate kinase. This initial study focuses on simplified molecular input line entry specification (SMILES) text as target data to be mined. The three dimensional structure of pyruvate kinase is known and accessible though the Protein Data Bank (e.g., PDB code IA3W).

AB - Pyruvate kinase is an enzyme that catalyzes the formation of pyruvate from phosphenolpyruvate in glycolysis. There is a wealth of data on the activity of certain molecules and their effects on pyruvate kinase. This project aims to create an application that uses a pyruvate kinase dataset to determine the nature of unidentified molecules; whether or not they would be activators or inhibitors of this enzyme. This application uses an Apriori algorithm to identify or predict modulators of pyruvate kinase. This initial study focuses on simplified molecular input line entry specification (SMILES) text as target data to be mined. The three dimensional structure of pyruvate kinase is known and accessible though the Protein Data Bank (e.g., PDB code IA3W).

KW - Apriori

KW - Confidence & support

KW - Data mining

KW - Enzymes

UR - http://www.scopus.com/inward/record.url?scp=34548065661&partnerID=8YFLogxK

U2 - 10.1145/1268784.1268918

DO - 10.1145/1268784.1268918

M3 - Conference contribution

AN - SCOPUS:34548065661

SN - 1595936106

SN - 9781595936103

T3 - ITiCSE 2007: 12th Annual Conference on Innovation and Technology in Computer Science Education - Inclusive Education in Computer Science

BT - ITiCSE 2007

ER -

Caronna J, Sharma R, Marra J, Iuorno VL, Herbert KG, Toney JH. Prediction of modulators of pyruvate kinase in smiles text using aprori methods. In ITiCSE 2007: 12th Annual Conference on Innovation and Technology in Computer Science Education - Inclusive Education in Computer Science. 2007. (ITiCSE 2007: 12th Annual Conference on Innovation and Technology in Computer Science Education - Inclusive Education in Computer Science). https://doi.org/10.1145/1268784.1268918