Support Vector Machines for the Estimation of Aqueous Solubility (English)
- New search for: Lind, P.
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In:
Journal of chemical information and computer sciences
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43
, 6
; 1855-1859
;
2003
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ISSN:
- Article (Journal) / Print
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Title:Support Vector Machines for the Estimation of Aqueous Solubility
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Contributors:Lind, P. ( author ) / Maltseva, T.
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Published in:Journal of chemical information and computer sciences ; 43, 6 ; 1855-1859
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Place of publication:Washington, DC
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Publication date:2003
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 06.74 / 35.06 / 06.74 / 35.06
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Table of contents – Volume 43, Issue 6
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1725
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A Multiscale Wavelet Data Treatment for Reliable Localization of Inflection Points for Analytical PurposesMartins, Valdomiro Lacerda / de Almeida, Luciano Farias / de Castro, Suzana Limeira / Galvão, Roberto Kawakami Harrop / de Araújo, Mário César Ugulino / da Silva, Edvan Cirino et al. | 2003
- 1733
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NMRShiftDBConstructing a Free Chemical Information System with Open-Source ComponentsSteinbeck, Christoph / Krause, Stefan / Kuhn, Stefan et al. | 2003
- 1733
-
NMRShiftDBsbdConstructing a Free Chemical Information System with Open-Source ComponentsSteinbeck, C. et al. | 2003
- 1740
-
Computing a New Family of Shape Descriptors for Protein StructuresRøgen, Peter / Sinclair, Robert et al. | 2003
- 1748
-
Mining Biological Data Using Self-Organizing MapYang, Zheng Rong / Chou, Kuo-Chen et al. | 2003
- 1754
-
Comparative Molecular Surface Analysis (CoMSA) for Modeling Dye−Fiber Affinities of the Azo and Anthraquinone DyesPolanski, Jaroslaw / Gieleciak, Rafal / Wyszomirski, Miroslaw et al. | 2003
- 1763
-
Finite Group Theory for Large Systems. 2. Generating Relations and Irreducible Representations for the Icosahedral Point Group, hEllzey,, M. L. / Villagran, Dino et al. | 2003
- 1771
-
Order Theoretical Tools for the Evaluation of Complex Regional Pollution PatternsBrüggemann, Rainer / Welzl, Gerhard / Voigt, Kristina et al. | 2003
- 1780
-
FLUFF-BALL, A Template-Based Grid-Independent Superposition and QSAR Technique: Validation Using a Benchmark Steroid Data SetKorhonen, Samuli-Petrus / Tuppurainen, Kari / Laatikainen, Reino / Peräkylä, Mikael et al. | 2003
- 1794
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A General Treatment of Solubility. 1. The QSPR Correlation of Solvation Free Energies of Single Solutes in Series of SolventsKatritzky, Alan R. / Oliferenko, Alexander A. / Oliferenko, Polina V. / Petrukhin, Ruslan / Tatham, Douglas B. / Maran, Uko / Lomaka, Andre / Acree, William E. et al. | 2003
- 1806
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A General Treatment of Solubility. 2. QSPR Prediction of Free Energies of Solvation of Specified Solutes in Ranges of SolventsKatritzky, Alan R. / Oliferenko, Alexander A. / Oliferenko, Polina V. / Petrukhin, Ruslan / Tatham, Douglas B. / Maran, Uko / Lomaka, Andre / Acree, William E. et al. | 2003
- 1815
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Magnetic Water Treatment for a Less Tenacious ScaleKozic, V. / Lipus, L. C. et al. | 2003
- 1820
-
Ab Initio Stochastic Optimization of Conformational and Many-Body Degrees of FreedomMcMillan, Scott A. / Haubein, Ned C. / Snurr, Randall Q. / Broadbelt, Linda J. et al. | 2003
- 1829
-
Prediction of Anti-HIV-1 Activity of a Series of Tetrapyrrole MoleculesVanyúr, Rozália / Héberger, Károly / Jakus, Judit et al. | 2003
- 1837
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A Catalogue of Growth Transformations of Fullerene PolyhedraBrinkmann, G. / Fowler, P. W. et al. | 2003
- 1844
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Analysis of Calcium, Oxalate, and Citrate Interaction in Idiopathic Calcium Urolithiasis in ChildrenMilošević, Danko / Batinić, Danica / Konjevoda, Paško / Blau, Nenad / Štambuk, Nikola / Nižić, Ljiljana / Vrljičak, Kristina / Batinić, Danko et al. | 2003
- 1848
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Determination of McGowan Volumes for Ions and Correlation with van der Waals VolumesZhao, Yuan H. / Abraham, Michael H. / Zissimos, Andreas M. et al. | 2003
- 1855
-
Support Vector Machines for the Estimation of Aqueous SolubilityLind, Peter / Maltseva, Tatiana et al. | 2003
- 1860
-
Discriminating Tests of Information and Topological Indices. Animals and TreesKonstantinova, Elena V. / Vidyuk, Maxim V. et al. | 2003
- 1872
-
Solving the 3-SAT Problem Based on DNA ComputingLiu, Wenbin / Gao, Lin / Liu, Xiangrong / Wang, Shudong / Xu, Jin et al. | 2003
- 1876
-
QSAR Study of Catalytic Asymmetric Reactions with Topological IndicesJiang, Chen / Li, Yougui / Tian, Qingshan / You, Tianpa et al. | 2003
- 1882
-
Comparison of Support Vector Machine and Artificial Neural Network Systems for Drug/Nondrug ClassificationByvatov, Evgeny / Fechner, Uli / Sadowski, Jens / Schneider, Gisbert et al. | 2003
- 1890
-
Electronic van der Waals Surface Property Descriptors and Genetic Algorithms for Developing Structure−Activity Correlations in Olfactory DatabasesLavine, Barry K. / Davidson, Charles E. / Breneman, Curt / Katt, William et al. | 2003
- 1906
-
Spline-Fitting with a Genetic Algorithm: A Method for Developing Classification Structure−Activity RelationshipsSutherland, Jeffrey J. / O'Brien, Lee A. / Weaver, Donald F. et al. | 2003
- 1916
-
Design of Diverse and Focused Combinatorial Libraries Using an Alternating AlgorithmYoung, S. Stanley / Wang, Marcia / Gu, Fei et al. | 2003
- 1922
-
Molecular Dynamics Integration Time Step Dependence of the Split Integration Symplectic Method on System DensityJanežič, Dušanka / Praprotnik, Matej et al. | 2003
- 1928
-
A Simple QSPR Model for Predicting Soil Sorption Coefficients of Polar and Nonpolar Organic Compounds from Molecular FormulaDelgado, Eduardo J. / Alderete, Joel B. / Jaña, Gonzalo A. et al. | 2003
- 1933
-
Nearest Neighbor Search in General Metric Spaces Using a Tree Data Structure with a Simple HeuristicXu, Huafeng / Agrafiotis, Dimitris K. et al. | 2003
- 1942
-
Immanants and Immanantal Polynomials of Chemical GraphsCash, Gordon G. et al. | 2003
- 1947
-
Random Forest: A Classification and Regression Tool for Compound Classification and QSAR ModelingSvetnik, Vladimir / Liaw, Andy / Tong, Christopher / Culberson, J. Christopher / Sheridan, Robert P. / Feuston, Bradley P. et al. | 2003
- 1959
-
Fractal Fingerprinting of Chromatographic Profiles Based on Wavelet Analysis and Its Application To Characterize the Quality Grade of Medicinal HerbsYiyu, Cheng / Minjun, Chen / Welsh, William J. et al. | 2003
- 1966
-
Time-Resolved Step-Scan FT-IR Spectroscopy: Focus on Multivariate Curve ResolutionRuckebusch, C. / Duponchel, L. / Sombret, B. / Huvenne, J. P. / Saurina, J. et al. | 2003
- 1974
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Spectroscopic QSAR Methods and Self-Organizing Molecular Field Analysis for Relating Molecular Structure and Estrogenic ActivityAsikainen, Arja / Ruuskanen, Juhani / Tuppurainen, Kari et al. | 2003
- 1982
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Fast Assignment of Accurate Partial Atomic Charges: An Electronegativity Equalization Method that Accounts for Alternate Resonance FormsGilson, Michael K. / Gilson, Hillary S. R. / Potter, Michael J. et al. | 2003
- 1998
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Modified Connectivity Indices and Their Application to QSPR StudyYang, Chunsheng / Zhong, Chongli et al. | 2003
- 2005
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Assessment of Experimental Bond Dissociation Energies Using Composite ab Initio Methods and Evaluation of the Performances of Density Functional Methods in the Calculation of Bond Dissociation EnergiesFeng, Yong / Liu, Lei / Wang, Jin-Ti / Huang, Hao / Guo, Qing-Xiang et al. | 2003
- 2014
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DNA Sequence Design Based on Template StrategyLiu, Wenbin / Wang, Shudong / Gao, Lin / Zhang, Fengyue / Xu, Jin et al. | 2003
- 2019
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Comparison of Linear and Nonlinear Classification Algorithms for the Prediction of Drug and Chemical Metabolism by Human UDP-Glucuronosyltransferase IsoformsSorich, Michael J. / Miners, John O. / McKinnon, Ross A. / Winkler, David A. / Burden, Frank R. / Smith, Paul A. et al. | 2003
- 2025
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Consensus Molecular Alignment Based on Generalized Procrustes Analysis ‖Kroonenberg, P. M. / Dunn, W. J. / Commandeur, J. J. F. et al. | 2003
- 2033
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Molecular Basis of LFER. Modeling of the Electronic Substituent Effect Using Fragment Quantum Self-Similarity MeasuresGironés, Xavier / Carbó-Dorca, Ramon / Ponec, Robert et al. | 2003
- 2039
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Inductive Electronegativity Scale. Iterative Calculation of Inductive Partial ChargesCherkasov, Artem et al. | 2003
- 2048
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Drug Discovery Using Support Vector Machines. The Case Studies of Drug-likeness, Agrochemical-likeness, and Enzyme Inhibition PredictionsZernov, Vladimir V. / Balakin, Konstantin V. / Ivaschenko, Andrey A. / Savchuk, Nikolay P. / Pletnev, Igor V. et al. | 2003
- 2057
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Multivariate Curve Resolution Methods in Imaging Spectroscopy: Influence of Extraction Methods and Instrumental PerturbationsDuponchel, L. / Elmi-Rayaleh, W. / Ruckebusch, C. / Huvenne, J. P. et al. | 2003
- 2068
-
Chemoinformatic Analysis of a Supertargeted Combinatorial Library of Styryl MoleculesShedden, Kerby / Brumer, Julie / Chang, Young Tae / Rosania, Gustavo R. et al. | 2003
- 2081
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Modeling Steric and Electronic Effects in 3D- and 4D-QSAR Schemes: Predicting Benzoic pK a Values and Steroid CBG Binding AffinitiesPolanski, Jaroslaw / Bak, Andrzej et al. | 2003
- 2093
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Multimode Ligand Binding in Receptor Site Modeling: Implementation in CoMFALukacova, Viera / Balaz, Stefan et al. | 2003
- 2106
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Comparative Assessment of Multiresponse Regression Methods for Predicting the Mechanisms of Toxic Action of PhenolsRen, Shijin / Kim, Hyunjoong et al. | 2003
- 2111
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Classification of Diverse Organic Compounds That Induce Chromosomal Aberrations in Chinese Hamster CellsMcElroy, Nathan R. / Thompson, E. D. / Jurs, Peter C. et al. | 2003
- 2120
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Modeling Drug Albumin Binding Affinity with E-State Topological Structure RepresentationHall, L. Mark / Hall, Lowell H. / Kier, Lemont B. et al. | 2003
- 2129
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Immobilized Artificial Membrane Chromatography: Quantitative Structure-Retention Relationships of Structurally Diverse DrugsLuco, Juan M. / Salinas, Adriana P. / Torriero, Angel A. J. / Vázquez, Rodolfo Nieto / Raba, Julio / Marchevsky, Eduardo et al. | 2003
- 2137
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ADME Evaluation in Drug Discovery. 3. Modeling Blood-Brain Barrier Partitioning Using Simple Molecular DescriptorsHou, T. J. / Xu, X. J. et al. | 2003
- 2153
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ChipChecksbdA Program Predicting Total Hybridization Equilibria for DNA Binding to Small Oligonucleotide MicroarraysSiegmund, K.H. et al. | 2003
- 2153
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ChipCheckA Program Predicting Total Hybridization Equilibria for DNA Binding to Small Oligonucleotide MicroarraysSiegmund, Karsten H. / Steiner, Ulrich E. / Richert, Clemens et al. | 2003
- 2163
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Using Ensembles to Classify Compounds for Drug DiscoveryLanctot, J. Kevin / Putta, Santosh / Lemmen, Christian / Greene, Jonathan et al. | 2003
- 2170
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4D-QSAR Analysis of a Series of Antifungal P450 Inhibitors and 3D-Pharmacophore Comparisons as a Function of AlignmentLiu, Jianzhong / Pan, Dahua / Tseng, Yufeng / Hopfinger, Anton J. et al. | 2003
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A Simple Clustering Technique To Improve QSAR Model Selection and Predictivity: Application to a Receptor Independent 4D-QSAR Analysis of Cyclic Urea Derived Inhibitors of HIV-1 ProteaseSenese, Craig L. / Hopfinger, A. J. et al. | 2003
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PharmTree 2.1Karthikeyan, M. et al. | 2003
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Houben-Weyl and Science of Synthesis, Web VersionsMendelsohn, Loren D. et al. | 2003