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slavert » Пн окт 02, 2006 10:29 am
Bender A, Glen RC
Molecular similarity: a key technique in molecular informatics
ORGANIC & BIOMOLECULAR CHEMISTRY 2 (22): 3204-3218 2004
Times Cited: 28
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2. Stiefl N, Baumann K
Mapping property distributions of molecular surfaces: Algorithm and evaluation of a novel 3D quantitative structure-activity relationship technique
JOURNAL OF MEDICINAL CHEMISTRY 46 ( 8 ): 1390-1407 APR 10 2003
Times Cited: 25
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3. Baumann K
An alignment-independent versatile structure descriptor for QSAR and QSPR based on the distribution of molecular features
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES 42 (1): 26-35 JAN-FEB 2002
Times Cited: 14
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4. Reichling S, Huttner G
How to find correlations between molecular shape and packing in a molecular crystal: Application of a novel strategy to recognize n-point polyhedra in three-dimensional space
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (5): 857-877 MAY 2000
Times Cited: 3
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5. Gasteiger J
Making the computer understand chemistry
INTERNET JOURNAL OF CHEMISTRY 1 (33): CP4-U48 1998
Times Cited: 0
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6. Gasteiger J
Making the computer understand chemistry
INTERNET JOURNAL OF CHEMISTRY 1 (33): CP4-U48 1998
Times Cited: 0
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7. Baumann K
Uniform-length molecular descriptors for quantitative structure-property relationships (QSPR) and quantitative structure-activity relationships (QSAR): classification studies and similarity searching
TRAC-TRENDS IN ANALYTICAL CHEMISTRY 18 (1): 36-46 JAN 1999
Times Cited: 16
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8. Paris CG
Chemical structure handling by computer
ANNUAL REVIEW OF INFORMATION SCIENCE AND TECHNOLOGY 32: 271-337 1997
Times Cited: 4
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9. Bienfait B, Gasteiger J
Checking the projection display of multivariate data with colored graphs
JOURNAL OF MOLECULAR GRAPHICS & MODELLING 15 (4): 203+ AUG 1997
Times Cited: 9
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10. Molnar SP, King JW
Correlation of ultraviolet spectra with structure via the integrated molecular and electronic transforms
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 65 (6): 1047-1056 DEC 20 1997
Times Cited: 6
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11. Schuur J, Gasteiger J
Infrared spectra simulation of substituted benzene derivatives on the basis of a 3D structure representation
ANALYTICAL CHEMISTRY 69 (13): 2398-2405 JUL 1 1997
Times Cited: 32
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12. King JW, Molnar SP
A unitary numerical descriptor of conformation
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 370 (2-3): 181-186 OCT 30 1996
Times Cited: 0
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13. Gasteiger J, Sadowski J, Schuur J, et al.
Chemical information in 3D space
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES 36 (5): 1030-1037 SEP-OCT 1996
Times Cited: 42
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14. Schuur JH, Selzer P, Gasteiger J
The coding of the three-dimensional structure of molecules by molecular transforms and its application to structure-spectra correlations and studies of biological activity
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES 36 (2): 334-344 MAR-APR 1996
Times Cited: 62
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15. SMITS JRM, MELSSEN WJ, DAALMANS GJ, et al.
USING MOLECULAR REPRESENTATIONS IN COMBINATION WITH NEURAL NETWORKS - A CASE-STUDY - PREDICTION OF THE HPLC RETENTION INDEX
COMPUTERS & CHEMISTRY 18 (2): 157-172 JUN 1994
Times Cited: 10
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16. KING JW
THE INVERSE MOLECULAR TRANSFORM INDEX - A DESCRIPTOR FOR MOLECULAR SIMILARITY ANALYSIS
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY : 139-145 Suppl. 20 1993
Times Cited: 0
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17. CSORVASSY I, TOZSER L, KARPATI L, et al.
THE MOLECULAR TRANSFORM AS A SIMILARITY MEASURE
JOURNAL OF MATHEMATICAL CHEMISTRY 13 (3-4): 343-357 1993
Times Cited: 3
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18. KING JW, KASSEL RJ, KING BB
THE INTEGRATED MOLECULAR TRANSFORM AS A CORRELATION PARAMETER
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY : 27-34 Suppl. 17 1990
Times Cited: 0
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19. RAEVSKII OA, SAPEGIN AM
POTENTIALITIES AND PERSPECTIVES OF DESIGNING THE BIOLOGICALLY-ACTIVE SUBSTANCES
USPEKHI KHIMII 57 (9): 1565-1586 SEP 1988
Times Cited: 18
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20. SMITH GJ, MACRAE CF, KING PM
BIBLIOGRAPHY OF THEORETICAL CALCULATIONS IN MOLECULAR PHARMACOLOGY
JOURNAL OF MOLECULAR GRAPHICS 4 (4): 238-244 DEC 1986
Times Cited: 3
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21. GABANYI Z, SURJAN P, NARAYSZABO G
APPLICATION OF TOPOLOGICAL MOLECULAR TRANSFORMS TO RATIONAL DRUG DESIGN
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY 17 (4): 307-311 1982
Times Cited: 15
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22. NOVIKOV VP, RAEVSKY OA
REPRESENTATION OF THE MOLECULAR-STRUCTURE AS THE SPECTRUM OF INTER-ATOMIC DISTANCES FOR STUDYING THE STRUCTURE-BIOLOGICAL ACTIVITY RELATIONSHIP
KHIMIKO-FARMATSEVTICHESKII ZHURNAL 16 (5): 574-581 1982
Times Cited: 3
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23. WILKINS CL, RANDIC M, SCHUSTER SM, et al.
A GRAPH-THEORETIC APPROACH TO QUANTITATIVE STRUCTURE - ACTIVITY-REACTIVITY STUDIES
ANALYTICA CHIMICA ACTA-COMPUTER TECHNIQUES AND OPTIMIZATION 5 (4): 637-645 1981
Times Cited: 0
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24. DUNN WJ, WOLD S
RELATIONSHIPS BETWEEN CHEMICAL-STRUCTURE AND BIOLOGICAL-ACTIVITY MODELED BY SIMCA PATTERN-RECOGNITION
BIOORGANIC CHEMISTRY 9 (4): 505-523 1980
Times Cited: 34
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25. RANDIC M, WILKINS CL
GRAPH THEORETICAL APPROACH TO RECOGNITION OF STRUCTURAL SIMILARITY IN MOLECULES
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES 19 (1): 31-37 1979
Times Cited: 71
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26. DUNN WJ, WOLD S
STRUCTURE CARCINOGENICITY STUDY OF 4-NITROQUINOLINE 1-OXIDES USING SIMCA METHOD OF PATTERN-RECOGNITION
JOURNAL OF MEDICINAL CHEMISTRY 21 (10): 1001-1007 1978
Times Cited: 43
