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    Navigating drug-like chemical space of anticancer molecules using genetic algorithms and counterpropagation artificial neural networks

    , Article Molecular Informatics ; Volume 31, Issue 1 , JAN , 2012 , Pages 63-74 ; 18681743 (ISSN) Jalali Heravi, M ; Mani Varnosfaderani, A ; Sharif University of Technology
    A total of 6289 drug-like anticancer molecules were collected from Binding database and were analyzed by using the classification techniques. The collected molecules were encoded to a diverse set of descriptors, spanning different physical and chemical properties of the molecules. A combination of genetic algorithms and counterpropagation artificial neural networks was used for navigating the generated drug-like chemical space and selecting the most relevant molecular descriptors. The proposed method was used for the classification of the molecules according to their therapeutic targets and activities. The selected molecular descriptors in this work define discrete areas in chemical space,... 

    QSAR analysis of platelet-derived growth inhibitors using GA-ANN and shuffling crossvalidation

    , Article QSAR and Combinatorial Science ; Volume 27, Issue 6 , 2008 , Pages 750-757 ; 1611020X (ISSN) Jalali Heravi, M ; Asadollahi Baboli, M ; Sharif University of Technology
    Quantitative Structure - Activity Relationship (QSAR) models for the inhibition action of some 1-phenylbenzimidazoles on platelet-derived growth are constructed using Genetic Algorithm and Artificial Neural Network (GA-ANN) method. The statistical parameters of R2 and root-mean-square error are 0.82 and 0.21, respectively using this method. These parameters show a considerable improvement compared to the stepwise multiple linear regression combined with ANN (stepwise MLR-ANN). Ten-fold shuffling crossvalidations are carried out to select the most important descriptors. Five descriptors of index of Balaban (J), average molecular weight (AMW), 3D-Wiener index (W3D), mean atomic van der Waals... 

    Neural networks in analytical chemistry

    , Article Methods in Molecular Biology ; Volume 458 , 2008 , Pages 81-121 ; 10643745 (ISSN); 9781588297181 (ISBN) Jalali-Heravi, M ; Sharif University of Technology
    This chapter covers a part of the spectrum of neural-network uses in analytical chemistry. Different architectures of neural networks are described briefly. The chapter focuses on the development of three-layer artificial neural network for modeling the anti-HIV activity of the HETP derivatives and activity parameters (pIC 50) of heparanase inhibitors. The use of a genetic algorithm-kernel partial least squares algorithm combined with an artificial neural network (GA-KPLS-ANN) is described for predicting the activities of a series of aromatic sulfonamides. The retention behavior of terpenes and volatile organic compounds and predicting the response surface of different detection systems are... 

    QSAR study of heparanase inhibitors activity using artificial neural networks and Levenberg-Marquardt algorithm

    , Article European Journal of Medicinal Chemistry ; Volume 43, Issue 3 , 2008 , Pages 548-556 ; 02235234 (ISSN) Jalali Heravi, M ; Asadollahi Baboli, M ; Shahbazikhah, P ; Sharif University of Technology
    A linear and non-linear quantitative structure-activity relationship (QSAR) study is presented for modeling and predicting heparanase inhibitors' activity. A data set that consisted of 92 derivatives of 2,3-dihydro-1,3-dioxo-1H-isoindole-5-carboxylic acid, furanyl-1,3-thiazol-2-yl and benzoxazol-5-yl acetic acids is used in this study. Among a large number of descriptors, four parameters classified as physico-chemical, topological and electronic indices are chosen using stepwise multiple regression technique. The artificial neural networks (ANNs) model shows superiority over the multiple linear regressions (MLR) by accounting 87.9% of the variances of antiviral potency of the heparanase... 

    Shuffling multivariate adaptive regression splines and adaptive neuro-fuzzy inference system as tools for QSAR study of SARS inhibitors

    , Article Journal of Pharmaceutical and Biomedical Analysis ; Volume 50, Issue 5 , 2009 , Pages 853-860 ; 07317085 (ISSN) Jalali Heravi, M ; Asadollahi Baboli, M ; Mani Varnosfaderani, A ; Sharif University of Technology
    In this work, the inhibitory activity of pyridine N-oxide derivatives against human severe acute respiratory syndrome (SARS) is predicted in terms of quantitative structure-activity relationship (QSAR) models. These models were developed with the aid of multivariate adaptive regression spline (MARS) and adaptive neuro-fuzzy inference system (ANFIS) combined with shuffling cross-validation technique. A shuffling MARS algorithm is utilized to select the most important variables in QSAR modeling and then these variables were used as inputs of ANFIS to predict SARS inhibitory activities of pyridine N-oxide derivatives. A data set of 119 drug-like compounds was coded with over hundred calculated...