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Erschienen in: Neural Computing and Applications 3/2007

01.05.2007 | Original Article

Ensemble of hybrid neural network learning approaches for designing pharmaceutical drugs

verfasst von: Ajith Abraham, Crina Grosan, Ştefan Ţigan

Erschienen in: Neural Computing and Applications | Ausgabe 3/2007

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Abstract

Designing drugs is a current problem in the pharmaceutical research. By designing a drug we mean to choose some variables of drug formulation (inputs), for obtaining optimal characteristics of drug (outputs). To solve such a problem we propose an ensemble of three learning algorithms namely an evolutionary artificial neural network, Takagi-Sugeno neuro-fuzzy system and an artificial neural network. The ensemble combination is optimized by a particle swarm optimization algorithm. The experimental data were obtained from the Laboratory of Pharmaceutical Techniques of the Faculty of Pharmacy in Cluj-Napoca, Romania. Bootstrap techniques were used to generate more samples of data since the number of experimental data was low due to the costs and time durations of experimentations. Experiment results indicate that the proposed methods are efficient.

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Literatur
1.
Zurück zum Zitat Parrill AL (1996) Evolutionary and genetic methods in drug design. Drug Discov Today 1(12):514–521CrossRef Parrill AL (1996) Evolutionary and genetic methods in drug design. Drug Discov Today 1(12):514–521CrossRef
2.
Zurück zum Zitat Zoubir AM, Iskander DR (1998) Bootstrap MATLAB Toolbox. Software reference manual Zoubir AM, Iskander DR (1998) Bootstrap MATLAB Toolbox. Software reference manual
3.
Zurück zum Zitat Abraham A (2004) Meta-learning evolutionary artificial neural networks. Neurocomp J 56c:1–38CrossRef Abraham A (2004) Meta-learning evolutionary artificial neural networks. Neurocomp J 56c:1–38CrossRef
4.
Zurück zum Zitat Abraham A (2001) Neuro-fuzzy systems: state-of-the-art modeling techniques, connectionist models of neurons, learning processes, and artificial intelligence. In: Mira J, Prieto A (eds.) Lecture notes in computer science. Springer, Berlin, LNCS 2084, pp 269–276 Abraham A (2001) Neuro-fuzzy systems: state-of-the-art modeling techniques, connectionist models of neurons, learning processes, and artificial intelligence. In: Mira J, Prieto A (eds.) Lecture notes in computer science. Springer, Berlin, LNCS 2084, pp 269–276
5.
Zurück zum Zitat Barat A, Ruskin HJ, Crane M (2006) Probabilistic models for drug dissolution. Part 1. Review of Monte Carlo and stochastic cellular automata approaches. Simul Model Pract Theory 14(7):843–856CrossRef Barat A, Ruskin HJ, Crane M (2006) Probabilistic models for drug dissolution. Part 1. Review of Monte Carlo and stochastic cellular automata approaches. Simul Model Pract Theory 14(7):843–856CrossRef
6.
Zurück zum Zitat Laghaee A, Malcolm C, Hallam J, Ghazal P (2005) Artificial intelligence and robotics in high throughput post-genomics. Drug Discov Today 10(18):1253–1259CrossRef Laghaee A, Malcolm C, Hallam J, Ghazal P (2005) Artificial intelligence and robotics in high throughput post-genomics. Drug Discov Today 10(18):1253–1259CrossRef
7.
Zurück zum Zitat Carlsson C, Fullér R (1998) Multiobjective optimization with linguistic variables. In: Proceedings of the sixth European congress on intelligent techniques and soft computing, Aachen, September 7–10, 1998, Verlag Mainz Carlsson C, Fullér R (1998) Multiobjective optimization with linguistic variables. In: Proceedings of the sixth European congress on intelligent techniques and soft computing, Aachen, September 7–10, 1998, Verlag Mainz
8.
Zurück zum Zitat Winkler DA, Burden FR (2004) Bayesian neural nets for modeling in drug discovery. Drug Discov Today: BIOSILICO 2(3):104–111CrossRef Winkler DA, Burden FR (2004) Bayesian neural nets for modeling in drug discovery. Drug Discov Today: BIOSILICO 2(3):104–111CrossRef
9.
Zurück zum Zitat Aradi I, Erdi P (2006) Computational neuropharmacology: dynamical approaches in drug discovery. Trends Pharmacol Sci 27(5):240–243CrossRef Aradi I, Erdi P (2006) Computational neuropharmacology: dynamical approaches in drug discovery. Trends Pharmacol Sci 27(5):240–243CrossRef
10.
Zurück zum Zitat Carpenter J, Goldstein H, Rasbash J (1999) A non-parametric bootstrap for multilevel models. Multilevel Model Newsl 11:2–5 Carpenter J, Goldstein H, Rasbash J (1999) A non-parametric bootstrap for multilevel models. Multilevel Model Newsl 11:2–5
11.
Zurück zum Zitat Jang SR, Sun CT, Mizutani E (1997) Neuro-fuzzy and soft computing: a computational approach to learning and machine intelligence. Prentice Hall, Englewood Cliffs Jang SR, Sun CT, Mizutani E (1997) Neuro-fuzzy and soft computing: a computational approach to learning and machine intelligence. Prentice Hall, Englewood Cliffs
12.
Zurück zum Zitat DiMasi JA, Hansen RW, Grabowski HG (2003) The price of innovation: new estimates of drug development costs. J Health Econ 22:151–185CrossRef DiMasi JA, Hansen RW, Grabowski HG (2003) The price of innovation: new estimates of drug development costs. J Health Econ 22:151–185CrossRef
13.
Zurück zum Zitat Takayama K, Fujikawa M, Obata Y, Morishita M (2003) Neural network based optimization of drug formulations. Adv Drug Deliv Rev 55(9):1217–1231CrossRef Takayama K, Fujikawa M, Obata Y, Morishita M (2003) Neural network based optimization of drug formulations. Adv Drug Deliv Rev 55(9):1217–1231CrossRef
14.
Zurück zum Zitat Kennedy J, Eberhart RC (1995) Particle swarm optimization. In: Proceedings of the IEEE international conference on neural networks, Vol. IV, pp 1942–1948. IEEE service center, Piscataway, NJ Kennedy J, Eberhart RC (1995) Particle swarm optimization. In: Proceedings of the IEEE international conference on neural networks, Vol. IV, pp 1942–1948. IEEE service center, Piscataway, NJ
15.
Zurück zum Zitat Stewart KD, Shiroda M, James CA (2006) Drug Guru: a computer software program for drug design using medicinal chemistry rules. Bioorg Med Chem 14(20):7011–7022CrossRef Stewart KD, Shiroda M, James CA (2006) Drug Guru: a computer software program for drug design using medicinal chemistry rules. Bioorg Med Chem 14(20):7011–7022CrossRef
16.
Zurück zum Zitat Hu L, Chen GH, Chau RMW (2006) A neural networks-based drug discovery approach and its application for designing aldose reductase inhibitors. J Mol Graph Model 24(4):244–253CrossRef Hu L, Chen GH, Chau RMW (2006) A neural networks-based drug discovery approach and its application for designing aldose reductase inhibitors. J Mol Graph Model 24(4):244–253CrossRef
17.
Zurück zum Zitat Teroth L, Gasteiger J (2001) Neural networks and genetic algorithms in drug design. Drug Discov Today 6(2):102–108CrossRef Teroth L, Gasteiger J (2001) Neural networks and genetic algorithms in drug design. Drug Discov Today 6(2):102–108CrossRef
18.
Zurück zum Zitat Moller AF (1993) A scaled conjugate gradient algorithm for fast supervised learning. Neural Netw 6:525–533CrossRef Moller AF (1993) A scaled conjugate gradient algorithm for fast supervised learning. Neural Netw 6:525–533CrossRef
19.
Zurück zum Zitat Meek PJ, Liu Z, Tian L, Wang CY, Welsh WJ, Zauhar RJ (2006) Shape signatures: speeding up computer aided drug discovery. Drug Discov Today 11(19–20):895–904CrossRef Meek PJ, Liu Z, Tian L, Wang CY, Welsh WJ, Zauhar RJ (2006) Shape signatures: speeding up computer aided drug discovery. Drug Discov Today 11(19–20):895–904CrossRef
20.
Zurück zum Zitat Esseiva P, Anglada F, Dujourdy L, Taroni F, Margot P, Pasquier ED, Dawson M, Roux C, Doble P (2005) Chemical profiling and classification of illicit heroin by principal component analysis, calculation of inter sample correlation and artificial neural networks. Talanta 67(2):360–367CrossRef Esseiva P, Anglada F, Dujourdy L, Taroni F, Margot P, Pasquier ED, Dawson M, Roux C, Doble P (2005) Chemical profiling and classification of illicit heroin by principal component analysis, calculation of inter sample correlation and artificial neural networks. Talanta 67(2):360–367CrossRef
21.
Zurück zum Zitat Burbidge R, Trotter M, Buxton B, Holden S (2001) Drug design by machine learning: support vector machines for pharmaceutical data analysis. Comput Chem 26(1):5–14CrossRef Burbidge R, Trotter M, Buxton B, Holden S (2001) Drug design by machine learning: support vector machines for pharmaceutical data analysis. Comput Chem 26(1):5–14CrossRef
22.
Zurück zum Zitat Câmpean R, Prodan A (2003) Biomatematică – aplicaţii în Excel, Editura Medicală Universitară “Iuliu Haţieganu”, Cluj-Napoca, ISBN: 973-693-016-5 Câmpean R, Prodan A (2003) Biomatematică – aplicaţii în Excel, Editura Medicală Universitară “Iuliu Haţieganu”, Cluj-Napoca, ISBN: 973-693-016-5
23.
Zurück zum Zitat Câmpean R, Prodan A (2003) A rating model applied for designing drugs. In: Proceedings of the 12-th IASTED international conference on applied simulation and modelling, Marbella, Spain, pp 557–561, ACTA press, ISBN: 0-88986-384-9, ISSN: 1021–8181 Câmpean R, Prodan A (2003) A rating model applied for designing drugs. In: Proceedings of the 12-th IASTED international conference on applied simulation and modelling, Marbella, Spain, pp 557–561, ACTA press, ISBN: 0-88986-384-9, ISSN: 1021–8181
24.
Zurück zum Zitat Agatonovic-Kustrin S, Beresford R (2000) Basic concepts of artificial neural network (ANN) modeling and its application in pharmaceutical research. J Pharm Biomed Anal 22(5):717–727CrossRef Agatonovic-Kustrin S, Beresford R (2000) Basic concepts of artificial neural network (ANN) modeling and its application in pharmaceutical research. J Pharm Biomed Anal 22(5):717–727CrossRef
25.
Zurück zum Zitat Hesterberg T, Monaghan S, Moore DS, Clipson A, Epstein R (2003) Bootstrap methods and permutation tests. W. H. Freeman and Company, New York Hesterberg T, Monaghan S, Moore DS, Clipson A, Epstein R (2003) Bootstrap methods and permutation tests. W. H. Freeman and Company, New York
25.
Zurück zum Zitat Solmajer T, Zupan J (2004) Optimization algorithms and natural computing in drug discovery. Drug Discov Today: Technol 1(3):247–252CrossRef Solmajer T, Zupan J (2004) Optimization algorithms and natural computing in drug discovery. Drug Discov Today: Technol 1(3):247–252CrossRef
27.
Zurück zum Zitat Kiss T, Érdi P (2006) From electric patterns to drugs: perspectives of computational neuroscience in drug design. Biosystems 86(1–3):46–52CrossRef Kiss T, Érdi P (2006) From electric patterns to drugs: perspectives of computational neuroscience in drug design. Biosystems 86(1–3):46–52CrossRef
28.
Zurück zum Zitat Sun Y, Peng Y, Chen Y, Shukla AJ (2003) Application of artificial neural networks in the design of controlled release drug delivery systems. Adv Drug Deliv Rev 55(9):1201–1215CrossRef Sun Y, Peng Y, Chen Y, Shukla AJ (2003) Application of artificial neural networks in the design of controlled release drug delivery systems. Adv Drug Deliv Rev 55(9):1201–1215CrossRef
29.
Zurück zum Zitat Tang Y, Zhu W, Chen K, Jiang H (2006) New technologies in computer-aided drug design: toward target identification and new chemical entity discovery. Drug Discov Today: Technol 3(3):307–313 Tang Y, Zhu W, Chen K, Jiang H (2006) New technologies in computer-aided drug design: toward target identification and new chemical entity discovery. Drug Discov Today: Technol 3(3):307–313
30.
Zurück zum Zitat Grosan C, Abraham A, Tigan S (2006) Engineering drug design using a multi-input multi-output neuro-fuzzy system, 8th International symposium on symbolic and numeric algorithms for scientific computing (SYNASC'06), Timisoara, Romania, IEEE CS Press, pp 365–371 Grosan C, Abraham A, Tigan S (2006) Engineering drug design using a multi-input multi-output neuro-fuzzy system, 8th International symposium on symbolic and numeric algorithms for scientific computing (SYNASC'06), Timisoara, Romania, IEEE CS Press, pp 365–371
31.
Zurück zum Zitat Grosan C, Abraham A, Tigan S, Chang T-G, Kim DH (2006) Evolving neural networks for pharmaceutical research, International conference on hybrid information technology (ICHIT'06), IEEE Press, Korea, pp 13–19 Grosan C, Abraham A, Tigan S, Chang T-G, Kim DH (2006) Evolving neural networks for pharmaceutical research, International conference on hybrid information technology (ICHIT'06), IEEE Press, Korea, pp 13–19
Metadaten
Titel
Ensemble of hybrid neural network learning approaches for designing pharmaceutical drugs
verfasst von
Ajith Abraham
Crina Grosan
Ştefan Ţigan
Publikationsdatum
01.05.2007
Verlag
Springer-Verlag
Erschienen in
Neural Computing and Applications / Ausgabe 3/2007
Print ISSN: 0941-0643
Elektronische ISSN: 1433-3058
DOI
https://doi.org/10.1007/s00521-007-0090-1

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