DocumentCode :
2847300
Title :
A fuzzy system for modeling the structure-activity relationships in presence of uncertainties
Author :
Kumar, Mohit ; Thurow, Kerstin ; Stoll, Regina ; Stoll, Norbert
Author_Institution :
Center for Life Sci. Autom., Rostock
fYear :
2008
fDate :
23-26 Aug. 2008
Firstpage :
1025
Lastpage :
1030
Abstract :
This study deals with the development of a computer model to estimate the biological activity of a chemical compound by evaluating its molecular structure. There exist uncertainties in a structure-activity modeling problem regarding the numerical representation of the structure via selected molecular descriptors, optimal structure of the model, robustness of the model identification criterion, and presence of noise in experimental activity data used to identify the model. Our approach to deal with the uncertainties in modeling problem consists of following steps: a) The uncertainties in the modeling problem are filtered out using a fuzzy filter. b) Stochastic modeling of the uncertainties using finite mixture models and utilizing this information regarding uncertainties for adapting the structure-activity models to approximate the uncertain relationships. The method is illustrated via considering a case study of modeling the activity of 3-phosphoinositide-dependent protein kinase-1 (PDK1) inhibitors.
Keywords :
biochemistry; filtering theory; fuzzy set theory; fuzzy systems; molecular biophysics; stochastic processes; biological activity estimation; chemical compound; finite mixture model; fuzzy filter; fuzzy system; molecular structure; numerical representation; stochastic modeling; structure-activity relationship modeling; uncertain system; Biological system modeling; Biology computing; Chemical compounds; Fuzzy systems; Information filtering; Information filters; Noise robustness; Proteins; Stochastic resonance; Uncertainty;
fLanguage :
English
Publisher :
ieee
Conference_Titel :
Automation Science and Engineering, 2008. CASE 2008. IEEE International Conference on
Conference_Location :
Arlington, VA
Print_ISBN :
978-1-4244-2022-3
Electronic_ISBN :
978-1-4244-2023-0
Type :
conf
DOI :
10.1109/COASE.2008.4626437
Filename :
4626437
Link To Document :
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