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113. Merlot C.; Domine D.; Church D.J. Fragment analysis in small molecule discovery. // Curr. Opin. Drug Discov. Devel. - 2002. - V. 5, № 3. - P. 391-399. 114. Varnek A.; Fourches D.; Hoonakker F.; Solov'ev V.P. Substructural fragments: an universal language to encode reactions, molecular and supramolecular structures. // J. Comput. Aided Mol. Des. - 2005. - V. 19, № 9-10. - P. 693-703. 115. Baskin I.; Varnek A. Building a chemical space based on fragment descriptors. // Comb. Chem. High Throughput Screening. - 2008. - V. 11, № 8. - P. 661-668. 116. Baskin I.; Varnek A. Fragment Descriptors in SAR/QSAR/QSPR Studies, Molecular Similarity Analysis and in Virtual Screening. // Chemoinformatics Approaches to Virtual Screening Varnek A.; Tropsha A., Eds. RSC Publisher: Cambridge. - 2008. - P. 1-43. 117. Vogel A.I. Atomic parachors of carbon and hydrogen. // Chemistry & Industry (London, United Kingdom). - 1934. - P. 85. 118. Zahn C.T. The Significance of Chemical Bond Energies. // J. Chem. Phys. - 1934. - V. 2. - P. 671-680. 119. Souders M.; Matthews C.S.; Hurd C.O. Relationship of Thermodynamic Properties to.Molecular Structure. Heat Capacities and Heat Contents of Hydrocarbon Vapors. // Ind. Eng. Chem. - 1949. - V. 41, № 5. - P. 1037-1048. 120. Souders M.; Matthews C.S.; Hurd C.O. Entropy and Heat of Formation of Hydrocarbon Vapors. // Ind. Eng. Chem. - 1949. - V. 41, № 5. - P. 1048-1056. 121. Franklin J.L. Prediction of Heat and Free Energies of Organic Compounds. // Ind. Eng. Chem. - 1949. - V. 41, № 5. - P. 1070-1076. 122. Franklin J.L. Calculation of the Heats of Formation of Gaseous Free Radicals and Ions. // J. Chem. Phys. - 1953. - V. 21, № 11. - P. 2029-2033. 123. Татевский В.М. Химическое строение углеводородов и их теплоты образования. // ДАН СССР. - 1950. - Т. 25, № 6. - С. 819-822. 124. Bernstein H.J. The Physical Properties of Molecules in Relation to Their Structure. I. Relations between Additive Molecular Properties in Several Homologous Series. // J. Chem. Phys. - 1952. - V. 20, № 2. - P. 263-269. 125. Laidler K.J. System of Molecular Thermochemistry for Organic Gases and Liquids. // Canadian J. Chem. - 1956. - V. 34. - P. 626-648. 324
126. Benson S.W.; Buss J.H. Additivity Rules for the Estimation of Molecular Properties. Thermodynamic Properties. // J. Chem. Phys. - 1958. - V. 29, № 3. - P. 546- 572. 127. Allen T.L. Bond Energies and the Interactions between Next-Nearest Neighbors. I. Saturated Hydrocarbons, Diamond, Sulfanes, S[sub 8], and Organic Sulfur Compounds. // J. Chem. Phys. - 1959. - V. 31, № 4. - P. 1039-1049. 128. Смоленский Е.А. Применение теории графов для вычисления структурноаддитивных свойств углеводородов. // Журн. физ. химии. - 1964. - Т. 38, № 5. - С. 1288-1291. 129. Free S.M., Jr.; Wilson J.W. A Mathematical Contribution to Structure-Activity Studies. // J. Med. Chem. - 1964. - V. 7, № 4 - P. 395-399. 130. Golender V.E.; Rozenblit A.B. Logico-structural approach to computer-assisted drug design. // Med. Chem. (Academic Press). - 1980. - V. 11, №. 9. - P. 299-337. 131. Avidon V.V.; Pomerantsev I.A.; Golender V.E.; Rozenblit A.B. Structure- Activity Relationship Oriented Languages for Chemical Structure Representation. // J. Chem. Inf. Comput. Sci. - 1982. - V. 22, № 4. - P. 207-214. 132. Cramer R.D., 3rd; Redl G.; Berkoff C.E. Substructural analysis. A novel approach to the problem of drug design. // J. Med. Chem. - 1974. - V. 17, № 5. - P. 533-535. 133. Brugger W.E.; Stuper A.J.; Jurs P.C. Generation of Descriptors from Molecular Structures. // J. Chem. Inf. Model. - 1976. - V. 16, № 2. - P. 105-110. 134. Stuper A.J.; Jurs P.C. ADAPT: A Computer System for Automated Data Analysis Using Pattern Recognition Techniques. // J. Chem. Inf. Model. - 1976. - V. 16, № 2. - P. 99-105. 135. Hodes L.; Hazard G.F.; Geran R.I.; Richman S. A statistical-heuristic methods for automated selection of drugs for screening. // J. Med. Chem. - 1977. - V. 20, № 4. - P. 469-475. 136. Adamson G.W. Automatic methods of handling chemical structure and property information. // Proc. Analyt. Div. Chem. Soc.. - 1977. - V. 14, № 2. - P. 26-28. 137. Adamson G.W.; Bush J.A. Method for relating the structure and properties of chemical compounds. // Nature. - 1974. - V. 248, № 5447. - P. 406-407. 325
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- Page 277 and 278: мерации атомов дос
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- Page 281 and 282: только с атомных се
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- Page 295 and 296: проведения линейно
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- Page 303 and 304: 8.2.11. Кластеризация
- Page 305 and 306: нейросетевом прогр
- Page 307 and 308: 18 p1_Nlp Количество не
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- Page 315 and 316: ЛИТЕРАТУРА 1. Гилле
- Page 317 and 318: 31. Aoyama T.; Ichikawa H. Neural N
- Page 319 and 320: 54. Karelson M.; Dobchev D.A.; Kuls
- Page 321 and 322: 79. Carpenter G.A.; Grossberg S. A
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- Page 329 and 330: 169. Klopman G.; Macina O.T.; Levin
- Page 331 and 332: 189. Nilakantan R.; Bauman N.; Dixo
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- Page 337 and 338: 248. MOE, Molecular Operating Envir
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126. Benson S.W.; Buss J.H. Additivity Rules for the Estimation of Molecular Properties.<br />
Thermodynamic Properties. // J. Chem. Phys. - 1958. - V. 29, № 3. - P. 546-<br />
572.<br />
127. Allen T.L. Bond Energies and the Interactions between Next-Nearest<br />
Neighbors. I. Saturated Hydrocarbons, Diamond, Sulfanes, S[sub 8], and Organic<br />
Sulfur Compounds. // J. Chem. Phys. - 1959. - V. 31, № 4. - P. 1039-1049.<br />
128. Смоленский Е.А. Применение теории графов для вычисления структурноаддитивных<br />
свойств углеводородов. // Журн. физ. химии. - 1964. - Т. 38, № 5. -<br />
С. 1288-1291.<br />
129. Free S.M., Jr.; Wilson J.W. A Mathematical Contribution to Structure-Activity<br />
Studies. // J. Med. Chem. - 1964. - V. 7, № 4 - P. 395-399.<br />
130. Golender V.E.; Rozenblit A.B. Logico-structural approach to computer-assisted<br />
drug design. // Med. Chem. (Academic Press). - 1980. - V. 11, №. 9. - P. 299-337.<br />
131. Avidon V.V.; Pomerantsev I.A.; Golender V.E.; Rozenblit A.B. Structure-<br />
Activity Relationship Oriented Languages for Chemical Structure Representation. //<br />
J. Chem. Inf. Comput. Sci. - 1982. - V. 22, № 4. - P. 207-214.<br />
132. Cramer R.D., 3rd; Redl G.; Berkoff C.E. Substructural analysis. A novel approach<br />
to the problem of drug design. // J. Med. Chem. - 1974. - V. 17, № 5. - P.<br />
533-535.<br />
133. Brugger W.E.; Stuper A.J.; Jurs P.C. Generation of Descriptors from Molecular<br />
Structures. // J. Chem. Inf. Model. - 1976. - V. 16, № 2. - P. 105-110.<br />
134. Stuper A.J.; Jurs P.C. ADAPT: A Computer System for Automated Data<br />
Analysis Using Pattern Recognition Techniques. // J. Chem. Inf. Model. - 1976. - V.<br />
16, № 2. - P. 99-105.<br />
135. Hodes L.; Hazard G.F.; Geran R.I.; Richman S. A statistical-heuristic methods<br />
for automated selection of drugs for screening. // J. Med. Chem. - 1977. - V. 20, №<br />
4. - P. 469-475.<br />
136. Adamson G.W. Automatic methods of handling chemical structure and property<br />
information. // Proc. Analyt. Div. Chem. Soc.. - 1977. - V. 14, № 2. - P. 26-28.<br />
137. Adamson G.W.; Bush J.A. Method for relating the structure and properties of<br />
chemical compounds. // Nature. - 1974. - V. 248, № 5447. - P. 406-407.<br />
325
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