Моделирование свойств химических соединений с использованием искусственных нейронных сетей и фрагментных дескрипторов (1097754), страница 59
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Mol. Graph. Model. - 2004. - V. 22, № 4. - P. 263-273.226. Bremser W. Hose -- a novel substructure code. // Analytica Chimica Acta. 1978. - V. 103, № 4. - P. 355-365.227. Dubois J.-E.; Panaye A.; Attias R. DARC System: Notions of Defined and Generic Substructures. Filiation and Coding of FREL Substructure (SS) Classes. // J.Chem.
Inf. Comput. Sci. - 1987. - V. 27, № 2. - P. 74-82.228. Dubois J.E.; Doucet J.P.; Panaye A.; Fan B.T. DARC Site Topological Correlations : Ordered Structural Descriptors and Property Evaluation. // Topological Indi334ces and Related Descriptors in QSAR and QSPR, Devillers J.; Balaban A.T., Eds.Gordon and Breach Sciences Publishers: Amsterdam. - 1999. - P. 613-673.229. Xiao Y.; Qiao Y.; Zhang J.; Lin S.; Zhang W. A Method for SubstructureSearch by Atom-Centered Multilayer Code.
// J. Chem. Inf. Comput. Sci. - 1997. - V.37, № 4. - P. 701-704.230. Bender A.; Young D.W.; Jenkins J.L.; Serrano M.; Mikhailov D.; ClemonsP.A.; Davies J.W. Chemogenomic Data Analysis: Prediction of Small-Molecule Targets and the Advent of Biological Fingerprints. // Comb. Chem.
High ThroughputScreen. - 2007. - V. 10, № 8. - P. 719-731.231. Nidhi M.G.; Davies J.W.; Jenkins J.L. Prediction of Biological Targets forCompounds Using Multiple-Category Bayesian Models Trained on ChemogenomicsDatabases. // J. Chem. Inf. Model. - 2006. - V. 46, № 3. - P. 1124-1133.232. Adamson G.W.; Bush J.A.; McLure A.H.W.; Lynch M.F. An Evaluation of aSubstructure Search Screen System Based on Bond-Centered Fragments.
// J. Chem.Doc. - 1974. - V. 14, № 1. - P. 44-48.233. MDL Information Systems, Inc. // MDL Information Systems, Inc.www.mdli.com.234. Ahrens E.K.F. Customization for Chemical Database Applications. // ChemicalStructures, Warr W.A., Ed. - 1988. - P. 97-111.235. Raymond J.W.; Willett P. Maximum common subgraph isomorphism algorithms for the matching of chemical structures.
// J Comput Aided Mol Des. - 2002. V. 16, № 7. - P. 521-533.236. Розенблит А.Б.; Голендер В.Е. Логико-комбинаторные методы в конструировании лекарств. - Зинатне: Рига. - 1983. - 352 с.237. Hagadone T.R. Molecular substructure similarity searching: efficient retrievalin two-dimensional structure databases. // J. Chem. Inf. Model. - 1992.
- V. 32, № 5.- P. 515-521.238. Ruiz I.L.; Garcia C.G.; Gomez-Nieto M.A. Clustering Chemical Databases Using Adaptable Projection Cells and MCS Similarity Values. // J. Chem. Inf. Model. 2005. - V. 45, № 5. - P. 1178-1194.335239. Stahl M.; Mauser H. Database Clustering with a Combination of Fingerprintand Maximum Common Substructure Methods. // J. Chem. Inf. Model.
- 2005. - V.45, № 3. - P. 542-548.240. Bacha P.A.; Gruver H.S.; Den Hartog B.K.; Tamura S.Y.; Nutt R.F. Rule Extraction from a Mutagenicity Data Set Using Adaptively Grown Phylogenetic-likeTrees. // J. Chem. Inf. Model. - 2002. - V. 42, № 5. - P. 1104-1111.241. Sheridan R.P. Finding Multiactivity Substructures by Mining Databases ofDrug-Like Compounds. // J. Chem. Inf. Comput. Sci. - 2003. - V. 43, № 3.
- P. 10371050.242. Авидон В.В.; Лексина Л.А. Дескрипторный язык для анализа сходства химических структур органических соединений. // НТИ. - Сер. 2. - 1974. - № 3. - С.22-25.243. Carhart R.E.; Smith D.H.; Venkataraghavan R. Atom Pairs as Molecular Features in Structure-Activity Studies: Definition and Applications. // J. Chem. Inf.Comput. Sci. - 1985. - V. 25, № 2. - P. 64-73.244.
Horvath D. High Throughput Conformational Sampling & Fuzzy SimilarityMetrics: A Novel Approach to Similarity Searching and Focused Combinatorial Library Design and its Role in the Drug Discovery Laboratory. // Combinatorial LibraryDesign and Evaluation: Principles, Software Tools and Applications, Ghose A.;Viswanadhan V., Eds. Marcel Dekker: New York. - 2001.
- P. 429-472.245. Horvath D.; Jeandenans C. Neighborhood Behavior of in Silico StructuralSpaces with Respect to in Vitro Activity Spaces-A Novel Understanding of the Molecular Similarity Principle in the Context of Multiple Receptor Binding Profiles. // J.Chem. Inf.
Comput. Sci. - 2003. - V. 43, № 2. - P. 680-690.246. Bonachera F.; Parent B.; Barbosa F.; Froloff N.; Horvath D. Fuzzy TricentricPharmacophore Fingerprints. 1. Topological Fuzzy Pharmacophore Triplets andAdapted Molecular Similarity Scoring Schemes. // J.
Chem. Inf. Model. - 2006. - V.46, № 6. - P. 2457-2477.247. Schuffenhauer A.; Floersheim P.; Acklin P.; Jacoby E. Similarity Metrics forLigands Reflecting the Similarity of the Target Proteins. // J. Chem. Inf. Comput. Sci.- 2003. - V. 43, № 2. - P. 391-405.336248. MOE, Molecular Operating Environment, Chemical Computing Group Inc.,Montreal, Canada. // MOE, Molecular Operating Environment, Chemical ComputingGroup Inc., Montreal, Canada.
- www.chemcomp.com,249. Franke L.; Byvatov E.; Werz O.; Steinhilber D.; Schneider P.; Schneider G.Extraction and visualization of potential pharmacophore points using support vectormachines: application to ligand-based virtual screening for COX-2 inhibitors. // J.Med. Chem.
- 2005. - V. 48, № 22. - P. 6997-7004.250. Byvatov E.; Sasse B.C.; Stark H.; Schneider G. From virtual to real screeningfor D3 dopamine receptor ligands. // ChemBioChem. - 2005. - V. 6, № 6. - P. 997999.251. Hansch C.; Fujita T. p-σ-π Analysis. A Method for the Correlationof Biological Activity and Chemical Structure. // J. Am. Chem. Soc. - 1964. - V.
86,№ 8. - P. 1616-1626.252. Hansch C.; Muir R.M.; Fujita T.; Maloney P.P.; Geiger F.; Streich M. TheCorrelation of Biological Activity of Plant Growth Regulators and ChloromycetinDerivatives with Hammett Constants and Partition Coefficients. // J. Am. Chem. Soc.- 1963. - V.
85, № 18. - P. 2817-2824.253. Fleischer R.; Frohberg P.; Büge A.; Nuhn P.; Wiese M. QSAR Analysis ofSubstituted 2-Phenylhydrazonoacetamides Acting as Inhibitors of 15-Lipoxygenase.// Quant. Struct.-Act. Relat. - 2000. - V. 19, № 2. - P. 162-172.254. Hatrik S.; Zahradnik P. Neural Network Approach to the Prediction of theToxicity of Benzothiazolium Salts from Molecular Structure. // J. Chem.
Inf. Comput. Sci. - 1996. - V. 36, № 5. - P. 992-995.255. Bemis G.W.; Murcko M.A. The properties of known drugs. 1. Molecularframeworks. // J. Med. Chem. - 1996. - V. 39, № 15. - P. 2887-2893.256. Bemis G.W.; Murcko M.A. Properties of known drugs. 2. Side chains. // J. Med.Chem. - 1999. - V. 42, № 25.
- P. 5095-5099.257. Randic M. Representation of molecular graphs by basic graphs. // J. Chem. Inf.Comput. Sci. - 1992. - V. 32, № 1. - P. 57-69.258. Мнухин В.Б. Базис алгебры инвариантов графов. // Математический анализ и его приложения. - Ростов-на-Дону. - 1983.
- C. 55-60.337259. Baskin I.I.; Skvortsova M.I.; Stankevich I.V.; Zefirov N.S. On the Basis of Invariants of Labeled Molecular Graphs. // J. Chem. Inf. Comput. Sci. - 1995. - V. 35,№ 3. - P. 527-531.260. Skvortsova M.I.; Baskin I.I.; Skvortsov L.A.; Palyulin V.A.; Zefirov N.S.;Stankevich I.V. Chemical graphs and their basis invariants.
// J. Mol. Struct. Theochem. - 1999. - V. 466. - P. 211-217.261. Скворцова М.И.; Федяев К.С.; Баскин И.И.; Палюлин В.А.; Зефиров Н.С.Новый способ кодирования химических структур на основе базисных фрагментов. // Докл. РАН. - 2002. - Т. 382, № 5. - С. 645-648.262. Скворцова М.И.; Федяев К.С.; Палюлин В.А.; Зефиров Н.С. Моделирование связи между структурой и свойствами углеводородов на основе базисныхтопологических дескрипторов.
// Изв. РАН, Сер. хим. - 2004. - № 8. - С. 15271535.263. Estrada E. Spectral Moments of the Edge Adjacency Matrix in MolecularGraphs. 1. Definition and Applications to the Prediction of Physical Properties of Alkanes. // J. Chem. Inf. Comput. Sci. - 1996. - V. 36, № 4. - P. 844-849.264. Estrada E. Spectral Moments of the Edge-Adjacency Matrix of MolecularGraphs. 2. Molecules Containing Heteroatoms and QSAR Applications.
// J. Chem.Inf. Comput. Sci. - 1997. - V. 37, № 2. - P. 320-328.265. Estrada E. Spectral Moments of the Edge Adjacency Matrix in MolecularGraphs. 3. Molecules Containing Cycles. // J. Chem. Inf. Comput. Sci. - 1998. - V.38, № 1. - P. 23-27.266. Estrada E.; Pena A.; Garcia-Domenech R. Designing sedative/hypnotic compounds from a novel substructural graph-theoretical approach. // J Comput AidedMol Des.
- 1998. - V. 12, № 6. - P. 583-595.267. Estrada E.; Gutierrez Y. Modeling chromatographic parameters by a novelgraph theoretical sub-structural approach. // Journal of Chromatography A. - 1999. V. 858, № 2. - P. 187-199.268. Estrada E.; Gutierrez Y.; Gonzalez H. Modeling Diamagnetic and Magnetooptic Properties of Organic Compounds with the TOSS-MODE Approach. // J. Chem.Inf. Comput. Sci. - 2000. - V.
40, № 6. - P. 1386-1399.338269. Estrada E.; Gonzalez H. What Are the Limits of Applicability for Graph2Theoretic Descriptors in QSPR/QSAR? Modeling Dipole Moments of AromaticCompounds with TOPS-MODE Descriptors. // J. Chem. Inf. Comput.