Comparison of a Neural Net-Based QSAR Algorithm (PCANN) with Hologram- and Multiple Linear Regression-Based QSAR Approaches: Application to 1, 4-Dihydropyridine-Based Calcium Channel Antagonists
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John N. Weinstein | Subhash C. Basak | Vellarkad N. Viswanadhan | Geoffrey A. Mueller | J. Weinstein | S. Basak | V. Viswanadhan | G. Mueller
[1] Gerald J. Niemi,et al. Optimal characterization of structure for prediction of properties , 1990 .
[2] Hans Lohninger. Evaluation of neural networks based on radial basis functions and their application to the prediction of boiling points from structural parameters , 1993, J. Chem. Inf. Comput. Sci..
[3] Subhash C. Basak,et al. Determining structural similarity of chemicals using graph-theoretic indices , 1988, Discret. Appl. Math..
[4] D. Manallack,et al. Analysis of linear and nonlinear QSAR data using neural networks. , 1994, Journal of medicinal chemistry.
[5] S C Basak,et al. Use of graph theoretic parameters in risk assessment of chemicals. , 1995, Toxicology letters.
[6] R. M. Hyde,et al. Physiochemical-activity relations in practice. 1. A rational and self-consistent data bank. , 1975, Journal of medicinal chemistry.
[7] R L Fine,et al. Effect of calcium channel blockers on human CFU-GM with cytotoxic drugs. , 1987, Journal of clinical oncology : official journal of the American Society of Clinical Oncology.
[8] J N Weinstein,et al. Neural computing in cancer drug development: predicting mechanism of action. , 1992, Science.
[9] G. S. Johnson,et al. An Information-Intensive Approach to the Molecular Pharmacology of Cancer , 1997, Science.
[10] Jonathan D. Hirst,et al. Quantitative structure-activity relationships by neural networks and inductive logic programming. I. The inhibition of dihydrofolate reductase by pyrimidines , 1994, J. Comput. Aided Mol. Des..
[11] T. A. Andrea,et al. Applications of neural networks in quantitative structure-activity relationships of dihydrofolate reductase inhibitors. , 1991, Journal of medicinal chemistry.
[12] J. Zupan,et al. Neural networks: A new method for solving chemical problems or just a passing phase? , 1991 .
[13] Subhash C. Basak,et al. Molecular Similarity and Estimation of Molecular Properties , 1995, J. Chem. Inf. Comput. Sci..
[14] César Hervás-Martínez,et al. Computational Neural Networks in Conjunction with Principal Component Analysis for Resolving Highly Nonlinear Kinetics , 1997, J. Chem. Inf. Comput. Sci..
[15] H. Wiener. Structural determination of paraffin boiling points. , 1947, Journal of the American Chemical Society.
[16] Geoffrey E. Hinton,et al. Learning representations by back-propagating errors , 1986, Nature.
[17] Robert D Clark,et al. Neighborhood behavior: a useful concept for validation of "molecular diversity" descriptors. , 1996, Journal of medicinal chemistry.
[18] David Weininger,et al. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules , 1988, J. Chem. Inf. Comput. Sci..
[19] D. Ferry,et al. P-glycoprotein possesses a 1,4-dihydropyridine-selective drug acceptor site which is alloserically coupled to a vinca-alkaloid-selective binding site. , 1992, Biochemical and biophysical research communications.
[20] I. Pastan,et al. Genetic analysis of the multidrug transporter. , 1995, Annual review of genetics.
[21] B. Kowalski,et al. Partial least-squares regression: a tutorial , 1986 .
[22] K. Honn,et al. In vivo characterization of combination antitumor chemotherapy with calcium channel blockers and cis-diamminedichloroplatinum(II). , 1989, Cancer research.
[23] C. Raychaudhury,et al. Discrimination of isomeric structures using information theoretic topological indices , 1984 .
[24] W G Richards,et al. QSAR of binding of dihydropyridine‐type calcium antagonists to their receptor on ileal smooth muscle preparations , 1986, The Journal of pharmacy and pharmacology.
[25] D Faraggi,et al. Discrimination techniques applied to the NCI in vitro anti-tumour drug screen: predicting biochemical mechanism of action. , 1994, Statistics in medicine.
[26] C. Hansch. Quantitative approach to biochemical structure-activity relationships , 1969 .
[27] A M Triggle,et al. 1,4-Dihydropyridine antagonist activities at the calcium channel: a quantitative structure-activity relationship approach. , 1988, Journal of medicinal chemistry.
[28] Keith L. Peterson. Quantitative Structure-Activity Relationships in Carboquinones and Benzodiazepines Using Counter-Propagation Neural Networks , 1995, J. Chem. Inf. Comput. Sci..
[29] J. Riordan,et al. Cell surface P-glycoprotein associated with multidrug resistance in mammalian cell lines. , 1983, Science.
[30] J N Weinstein,et al. Use of the Kohonen self-organizing map to study the mechanisms of action of chemotherapeutic agents. , 1994, Journal of the National Cancer Institute.
[31] A Hedberg,et al. Active conformation of 1,4-dihydropyridine calcium entry blockers. Effect of size of 2-aryl substituent on rotameric equilibria and receptor binding. , 1991, Journal of medicinal chemistry.
[32] V. R. Magnuson,et al. Topological indices: their nature, mutual relatedness, and applications , 1987 .
[33] Gerald J. Niemi,et al. Predicting properties of molecules using graph invariants , 1991 .
[34] D C Spellmeyer,et al. Measuring diversity: experimental design of combinatorial libraries for drug discovery. , 1995, Journal of medicinal chemistry.
[35] R. Cramer,et al. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. , 1988, Journal of the American Chemical Society.
[36] Roberto Todeschini,et al. Structure-activity relationship of Ca2+ channel blockers: A study using conformational analysis and chemometric methods , 1991, J. Comput. Aided Mol. Des..
[37] Anderson Coser Gaudio,et al. A comparative study of principal component and linear multiple regression analysis in SAR and QSAR applied to 1,4-dihydropyridine calcium channel antagonists (nifedipine analogues) , 1997 .