Novel approach to evolutionary neural network based descriptor selection and QSAR model development (CROSBI ID 118638)
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Podaci o odgovornosti
Debeljak, Željko ; Marohnić, Viktor ; Srečnik, Goran ; Medić-Šarić, Marica
engleski
Novel approach to evolutionary neural network based descriptor selection and QSAR model development
Capability of evolutionary neural network (ENN) based QSAR approach to direct the descriptor selection process towards stable descriptor subset (DS) composition characterized by acceptable generalization, as well as the influence of description stability on QSAR model interpretation have been examined. In order to analyze the DS stability and QSAR model generalization properties multiple random dataset partitions into training and test set were made. Acceptability criteria proposed by Golbraikh et al (Golbraikh, A., Shen, M., Xiao, Z., Xiao, Y.-D, Lee, K-H., Tropsha, A., J.Comput.-Aided Molec. Des., 17 (2003) 241.) have been chosen for selection of highly predictive QSAR models from a set of all models produced by ENN for each dataset splitting. All QSAR models that pass Golbraikh’ s filter generated by ENN for each dataset partition were collected. Two final DS forming principles were compared. Standard principle is based on selection of descriptors characterized by highest frequencies among all descriptors that appear in the pool (Mattioni, B.E., Kauffman, G.W., Jurs, P.C., Custer, L.L., Durham, S.K., Pearl, G.M., J.Chem.Inf.Comput.Sci., 43 (2003) 949.). Search across the model pool for DS that are stable against multiple dataset subsampling i.e. universal DS solutions is the basis of novel approach. Based on described principles benzodiazepine QSAR has been proposed and evaluated against results reported by others in terms of final DS composition and model predictive performance.
QSAR; descriptor selection; evolutionary neural networks; wrapper; benzodiazepines
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Podaci o izdanju
19 (12)
2006.
835-855
objavljeno
0920-654X
10.1007/s10822-005-9022-2