Article

Prediction of in vitro hepatic biliary excretion using stochastic agent-based modeling and fuzzy clustering

Authors:

Shahab Sheikh-Bahaei,

C. Anthony HuntAuthors Info & Claims

WSC '06: Proceedings of the 38th conference on Winter simulation

Pages 1617 - 1624

Published: 03 December 2006 Publication History

Abstract

We present a method for estimating (predicting) parameter values for an agent-based model of in silico hepatocytes (ISH). The method enables the ISH to interact with simulated drugs to reasonably match results from in vitro hepatocyte excretion studies. Further, we make the estimation method available to the model, itself, to enable it to reasonably anticipate (predict) the biliary transport and excretion properties of a new compound based on the acceptable parameter values for previously encountered compounds. We use Fuzzy c-Means (FCM) classification algorithm to determine the degree of similarity between previously tuned compounds and the new compound. Specifically, a set of simulation parameters for enkephalin was predicted using the tuned parameter values of salicylate, taurocholate, and methotrexate. The feature space for the FCM classification is the physicochemical properties of the compounds.

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Cited By

Sun JGaribaldi JHodgman C(2012)Parameter Estimation Using Metaheuristics in Systems BiologyIEEE/ACM Transactions on Computational Biology and Bioinformatics10.1109/TCBB.2011.639:1(185-202)Online publication date: 1-Jan-2012
https://dl.acm.org/doi/10.1109/TCBB.2011.63
Lam TRopella GHunt CWainer GShaffer CMcGraw RChinni M(2009)Focus on discovering mechanismsProceedings of the 2009 Spring Simulation Multiconference10.5555/1639809.1639834(1-8)Online publication date: 22-Mar-2009
https://dl.acm.org/doi/10.5555/1639809.1639834
Steffens THügelmeyer PTew J(2007)Real-time prediction in a stochastic domain via similarity-based data-miningProceedings of the 39th conference on Winter simulation: 40 years! The best is yet to come10.5555/1351542.1351794(1430-1435)Online publication date: 9-Dec-2007
https://dl.acm.org/doi/10.5555/1351542.1351794

Prediction of in vitro hepatic biliary excretion using stochastic agent-based modeling and fuzzy clustering
1. Applied computing
  1. Life and medical sciences
2. Computing methodologies
  1. Machine learning
    1. Learning paradigms
      1. Unsupervised learning

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Information & Contributors

Information

Published In

cover image ACM Conferences

WSC '06: Proceedings of the 38th conference on Winter simulation

December 2006

2429 pages

ISBN:1424405017

Editors:
L. Felipe Perrone
Bucknell University
,
Barry G. Lawson
University of Richmond
,
Jason Liu
Colorado School of Mines
,
Frederick P. Wieland
Sensis Corporation
,
General Chair:
David Nicol
University of Illinois, Urbana-Champaign
,
Program Chair:
Richard Fujimoto
College of Computing, Georgia Tech

Sponsors

IIE: Institute of Industrial Engineers
ASA: American Statistical Association
IEICE ESS: Institute of Electronics, Information and Communication Engineers, Engineering Sciences Society
IEEE-CS\DATC: The IEEE Computer Society
SIGSIM: ACM Special Interest Group on Simulation and Modeling
NIST: National Institute of Standards and Technology
(SCS): The Society for Modeling and Simulation International
INFORMS-CS: Institute for Operations Research and the Management Sciences-College on Simulation

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Winter Simulation Conference

Publication History

Published: 03 December 2006

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NIST
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INFORMS-CS

WSC06: Winter Simulation Conference 2006

December 3 - 6, 2006

California, Monterey

Acceptance Rates

WSC '06 Paper Acceptance Rate 177 of 252 submissions, 70%;

Overall Acceptance Rate 3,413 of 5,075 submissions, 67%

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Cited By

Sun JGaribaldi JHodgman C(2012)Parameter Estimation Using Metaheuristics in Systems BiologyIEEE/ACM Transactions on Computational Biology and Bioinformatics10.1109/TCBB.2011.639:1(185-202)Online publication date: 1-Jan-2012
https://dl.acm.org/doi/10.1109/TCBB.2011.63
Lam TRopella GHunt CWainer GShaffer CMcGraw RChinni M(2009)Focus on discovering mechanismsProceedings of the 2009 Spring Simulation Multiconference10.5555/1639809.1639834(1-8)Online publication date: 22-Mar-2009
https://dl.acm.org/doi/10.5555/1639809.1639834
Steffens THügelmeyer PTew J(2007)Real-time prediction in a stochastic domain via similarity-based data-miningProceedings of the 39th conference on Winter simulation: 40 years! The best is yet to come10.5555/1351542.1351794(1430-1435)Online publication date: 9-Dec-2007
https://dl.acm.org/doi/10.5555/1351542.1351794

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