-
1
-
-
0042642064
-
Combinatorial Chemistry
-
Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer III, H. F., Schreiner, P. R., Eds.; John Wiley & Sons: Chichester
-
Warr, W. A. Combinatorial Chemistry. In The Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer III, H. F., Schreiner, P. R., Eds.; John Wiley & Sons: Chichester, 1998; pp 401-417.
-
(1998)
The Encyclopedia of Computational Chemistry
, pp. 401-417
-
-
Warr, W.A.1
-
2
-
-
0028953765
-
Measuring Diversity: Experimental Design of Combinatorial Librares for Drug Discovery
-
Martin, E. J.; Blaney, J. M.; Siani, M. A.; Spellmeyer, D. C.; Wong, A. K.; Moos, W. H. Measuring Diversity: Experimental Design of Combinatorial Librares for Drug Discovery. J. Med. Chem. 1995, 38, 1431-1436.
-
(1995)
J. Med. Chem.
, vol.38
, pp. 1431-1436
-
-
Martin, E.J.1
Blaney, J.M.2
Siani, M.A.3
Spellmeyer, D.C.4
Wong, A.K.5
Moos, W.H.6
-
3
-
-
0031890819
-
Validated Descriptors for Diversity Measurements and Optimization
-
Martin, Y. C.; Bures, M. G.; Brown, R. D. Validated Descriptors for Diversity Measurements and Optimization. Pharm. Pharmacol. Commun. 1998, 4, 147-152.
-
(1998)
Pharm. Pharmacol. Commun.
, vol.4
, pp. 147-152
-
-
Martin, Y.C.1
Bures, M.G.2
Brown, R.D.3
-
4
-
-
0031904714
-
Computer-Assisted Rational Design of Immunosuppressive Compounds
-
Grassy, G.; Calas, B.; Yasri, A.; Lahana, R.; Woo, J.; Iyer, S.; Kaczorek, M.; Floc'h, R.; Buelow, R. Computer-Assisted Rational Design of Immunosuppressive Compounds. Nature Biotechnol. 1998, 16, 748-752.
-
(1998)
Nature Biotechnol.
, vol.16
, pp. 748-752
-
-
Grassy, G.1
Calas, B.2
Yasri, A.3
Lahana, R.4
Woo, J.5
Iyer, S.6
Kaczorek, M.7
Floc'h, R.8
Buelow, R.9
-
5
-
-
0032600672
-
Beyond Mere Diversity: Tailoring Combinatorial Libraries for Drug Discovery
-
Martin, E. J.; Critchlow, R. E. Beyond Mere Diversity: Tailoring Combinatorial Libraries for Drug Discovery. J. Comb. Chem. 1999, 1, 32-45.
-
(1999)
J. Comb. Chem.
, vol.1
, pp. 32-45
-
-
Martin, E.J.1
Critchlow, R.E.2
-
6
-
-
0032600640
-
A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery. 1. A Qualitative and Quantitative Characterization of Known Drug Databases
-
Ghose, A. K.; Viswanadhan, V. N.; Wendoloski, J. J. A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery. 1. A Qualitative and Quantitative Characterization of Known Drug Databases. J. Comb. Chem. 1999, 1, 55-68.
-
(1999)
J. Comb. Chem.
, vol.1
, pp. 55-68
-
-
Ghose, A.K.1
Viswanadhan, V.N.2
Wendoloski, J.J.3
-
7
-
-
0032632418
-
Molecular Diversity and Representativity in Chemical Databases
-
Bayada, D. M.; Hamersma, H.; van Geerestein, V. J. Molecular Diversity and Representativity in Chemical Databases. J. Chem. Inf. Comput. Sci. 1999, 59, 1-10.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.59
, pp. 1-10
-
-
Bayada, D.M.1
Hamersma, H.2
Van Geerestein, V.J.3
-
8
-
-
1542633999
-
Novel Software Tools for Chemical Diversity
-
10
-
Pearlman, R. S.; Smith, K. M. Novel Software Tools for Chemical Diversity. Perspect. Drug Discovery Des. 1998, 9/10/11, 339-353. Pearlman, R. S.; Smith, K. M. Software for Chemical Diversity in the Context of Accelerated Drug Discovery. Drugs Future 1998, 23, 885-895.
-
(1998)
Perspect. Drug Discovery Des.
, vol.9-11
, pp. 339-353
-
-
Pearlman, R.S.1
Smith, K.M.2
-
9
-
-
0031763866
-
Software for Chemical Diversity in the Context of Accelerated Drug Discovery
-
Pearlman, R. S.; Smith, K. M. Novel Software Tools for Chemical Diversity. Perspect. Drug Discovery Des. 1998, 9/10/11, 339-353. Pearlman, R. S.; Smith, K. M. Software for Chemical Diversity in the Context of Accelerated Drug Discovery. Drugs Future 1998, 23, 885-895.
-
(1998)
Drugs Future
, vol.23
, pp. 885-895
-
-
Pearlman, R.S.1
Smith, K.M.2
-
10
-
-
0000610487
-
Evaluation and Use of BCUT Descriptors in QSAR and QSPR Studies
-
Stanton, D. T. Evaluation and Use of BCUT Descriptors in QSAR and QSPR Studies. J. Chem. Inf. Comput. Sci. 1999, 39, 11-20.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 11-20
-
-
Stanton, D.T.1
-
11
-
-
15744363581
-
Metric Validation and the Receptor-Relevant Subspace Concept
-
Pearlman, R. S.; Smith, K. M. Metric Validation and the Receptor-Relevant Subspace Concept. J. Chem. Inf. Comput. Sci. 1999, 39, 28-35.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 28-35
-
-
Pearlman, R.S.1
Smith, K.M.2
-
14
-
-
0001128536
-
Graph Theory in Chemistry
-
Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer III, H. F., Schreiner, P. R., Eds.; John Wiley & Sons: Chichester
-
Ivanciuc, O.; Balaban, A. T. Graph Theory in Chemistry. In The Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer III, H. F., Schreiner, P. R., Eds.; John Wiley & Sons: Chichester, 1998; pp 1169-1190.
-
(1998)
The Encyclopedia of Computational Chemistry
, pp. 1169-1190
-
-
Ivanciuc, O.1
Balaban, A.T.2
-
15
-
-
0002085437
-
Historical Development of Topological Indices
-
Devillers, J., Balaban, A. T., Eds.; Gordon and Breach Science Publishers: Amsterdam
-
Balaban, A. T.; Ivanciuc, O. Historical Development of Topological Indices. In Topological Indices and Related Descriptors in QSAR and QSPR; Devillers, J., Balaban, A. T., Eds.; Gordon and Breach Science Publishers: Amsterdam, 1999; pp 21-57.
-
(1999)
Topological Indices and Related Descriptors in QSAR and QSPR
, pp. 21-57
-
-
Balaban, A.T.1
Ivanciuc, O.2
-
16
-
-
0001983209
-
The Graph Description of Chemical Structures
-
Devillers, J., Balaban, A. T., Eds.; Gordon and Breach Science Publishers: Amsterdam
-
Ivanciuc, O.; Balaban, A. T. The Graph Description of Chemical Structures. In: Topological Indices and Related Descriptors in QSAR and QSPR; Devillers, J., Balaban, A. T., Eds.; Gordon and Breach Science Publishers: Amsterdam, 1999; pp 59-167.
-
(1999)
Topological Indices and Related Descriptors in QSAR and QSPR
, pp. 59-167
-
-
Ivanciuc, O.1
Balaban, A.T.2
-
17
-
-
0002059831
-
Vertex- and Edge-Weighted Molecular Graphs and Derived Structural Descriptors
-
Devillers, J., Balaban, A. T., Eds.; Gordon and Breach Science Publishers: Amsterdam
-
Ivanciuc, O.; Ivanciuc, T.; Balaban, A. T. Vertex- and Edge-Weighted Molecular Graphs and Derived Structural Descriptors. In Topological Indices and Related Descriptors in QSAR and QSPR; Devillers, J., Balaban, A. T., Eds.; Gordon and Breach Science Publishers: Amsterdam, 1999; pp 169-220.
-
(1999)
Topological Indices and Related Descriptors in QSAR and QSPR
, pp. 169-220
-
-
Ivanciuc, O.1
Ivanciuc, T.2
Balaban, A.T.3
-
18
-
-
0001734218
-
Matrices and Structural Descriptors Computed from Molecular Graph Distances
-
Devillers, J., Balaban, A. T., Eds.; Gordon and Breach Science Publishers: Amsterdam
-
Ivanciuc, O.; Ivanciuc, T. Matrices and Structural Descriptors Computed from Molecular Graph Distances. In Topological Indices and Related Descriptors in QSAR and QSPR; Devillers, J., Balaban, A. T., Eds.; Gordon and Breach Science Publishers: Amsterdam, 1999; pp 221-277.
-
(1999)
Topological Indices and Related Descriptors in QSAR and QSPR
, pp. 221-277
-
-
Ivanciuc, O.1
Ivanciuc, T.2
-
19
-
-
0002441118
-
Molecular Graph Matrices and Derived Structural Descriptors
-
Ivanciuc, O.; Ivanciuc, T.; Diudea, M. V. Molecular Graph Matrices and Derived Structural Descriptors. SAR QSAR Environ. Res. 1997, 7, 63-87.
-
(1997)
SAR QSAR Environ. Res.
, vol.7
, pp. 63-87
-
-
Ivanciuc, O.1
Ivanciuc, T.2
Diudea, M.V.3
-
20
-
-
0347358195
-
Wiener-Type Topological Indices
-
Diudea, M. V.; Gutman, I. Wiener-Type Topological Indices. Croat. Chem. Acta 1998, 71, 21-51.
-
(1998)
Croat. Chem. Acta
, vol.71
, pp. 21-51
-
-
Diudea, M.V.1
Gutman, I.2
-
21
-
-
0000247666
-
On the Distance Matrix of Molecules Containing Heteroatoms
-
King, R. B., Ed.; Elsevier: Amsterdam
-
Barysz, M.; Jashari, G.; Lall, R. S.; Srivastava V. K.; Trinajstić, N. On the Distance Matrix of Molecules Containing Heteroatoms. In Chemical Applications of Topology and Graph Theory; King, R. B., Ed.; Elsevier: Amsterdam, 1983; pp 222-227.
-
(1983)
Chemical Applications of Topology and Graph Theory
, pp. 222-227
-
-
Barysz, M.1
Jashari, G.2
Lall, R.S.3
Srivastava, V.K.4
Trinajstić, N.5
-
22
-
-
0000455350
-
Chemical Graphs. Part 48. Topological Index J for Heteroatom-Containing Molecules Taking into Account Periodicities of Element Properties
-
Balaban, A. T. Chemical Graphs. Part 48. Topological Index J for Heteroatom-Containing Molecules Taking Into Account Periodicities of Element Properties. MATCH (Commun. Math. Chem.) 1986, 21, 115-122.
-
(1986)
MATCH (Commun. Math. Chem.)
, vol.21
, pp. 115-122
-
-
Balaban, A.T.1
-
23
-
-
0003385743
-
FORTRAN 77 Computer Program for Calculating the Topological Index J for Molecules Containing Heteroatoms
-
Proceedings of an International Course and Conference on the Interfaces Between Mathematics, Chemistry and Computer Sciences, Dubrovnik, Yugoslavia, 20-25 June Graovac, A., Ed.; Elsevier: Amsterdam
-
Balaban, A. T.; Ivanciuc, O. FORTRAN 77 Computer Program for Calculating the Topological Index J for Molecules Containing Heteroatoms. In MATH/CHEM/COMP 1988. Proceedings of an International Course and Conference on the Interfaces Between Mathematics, Chemistry and Computer Sciences, Dubrovnik, Yugoslavia, 20-25 June 1988: Graovac, A., Ed.; Elsevier: Amsterdam; Stud. Phys. Theor. Chem. 1989, 63, 193-212.
-
(1988)
MATH/CHEM/COMP 1988
-
-
Balaban, A.T.1
Ivanciuc, O.2
-
24
-
-
0003385743
-
-
Balaban, A. T.; Ivanciuc, O. FORTRAN 77 Computer Program for Calculating the Topological Index J for Molecules Containing Heteroatoms. In MATH/CHEM/COMP 1988. Proceedings of an International Course and Conference on the Interfaces Between Mathematics, Chemistry and Computer Sciences, Dubrovnik, Yugoslavia, 20-25 June 1988: Graovac, A., Ed.; Elsevier: Amsterdam; Stud. Phys. Theor. Chem. 1989, 63, 193-212.
-
(1989)
Stud. Phys. Theor. Chem.
, vol.63
, pp. 193-212
-
-
-
25
-
-
0000355451
-
Design of Topological Indices. Part 10. Parameters Based on Electronegativity and Covalent Radius for the Computation of Molecular Graph Descriptors for Heteroatom-Containing Molecules
-
Ivanciuc, O.; Ivanciuc, T.; Balaban, A. T. Design of Topological Indices. Part 10. Parameters Based on Electronegativity and Covalent Radius for the Computation of Molecular Graph Descriptors for Heteroatom-Containing Molecules. J. Chem. Inf. Comput. Sci. 1998, 38, 395-401.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 395-401
-
-
Ivanciuc, O.1
Ivanciuc, T.2
Balaban, A.T.3
-
26
-
-
0000259824
-
Design of Topological Indices. Part 12. Parameters for Vertex- and Edge-Weighted Molecular Graphs
-
Ivanciuc, O. Design of Topological Indices. Part 12. Parameters for Vertex- and Edge-Weighted Molecular Graphs. Rev. Roum. Chim. 2000, 45.
-
(2000)
Rev. Roum. Chim.
, vol.45
-
-
Ivanciuc, O.1
-
27
-
-
0000671741
-
Design on Topological Indices. 1. Definition of a Vertex Topological Index in the Case of 4-Trees
-
Ivanciuc, O. Design on Topological Indices. 1. Definition of a Vertex Topological Index in the Case of 4-Trees. Rev. Roum. Chim. 1989, 34, 1361-1368.
-
(1989)
Rev. Roum. Chim.
, vol.34
, pp. 1361-1368
-
-
Ivanciuc, O.1
-
28
-
-
0002627242
-
Computer Generation of Acyclic Graphs Based on Local Vertex Invariants and Topological Indices. Derived Canonical Labeling and Coding of Trees and Alkanes
-
Balaban, T. S.; Filip, P. A.; Ivanciuc, O. Computer Generation of Acyclic Graphs Based on Local Vertex Invariants and Topological Indices. Derived Canonical Labeling and Coding of Trees and Alkanes. J. Math. Chem. 1992, 11, 79-105.
-
(1992)
J. Math. Chem.
, vol.11
, pp. 79-105
-
-
Balaban, T.S.1
Filip, P.A.2
Ivanciuc, O.3
-
29
-
-
9644276263
-
On the Harary Index for the Characterization of Chemical Graphs
-
Plavšić, D.; Nikolić, S.; Trinajstić, N.; Mihalić, Z. On the Harary Index for the Characterization of Chemical Graphs. J. Math. Chem. 1993, 12, 235-250.
-
(1993)
J. Math. Chem.
, vol.12
, pp. 235-250
-
-
Plavšić, D.1
Nikolić, S.2
Trinajstić, N.3
Mihalić, Z.4
-
30
-
-
0041834164
-
Design of Topological Indices. Part 4. Reciprocal Distance Matrix, Related Local Vertex Invariants and Topological Indices
-
Ivanciuc, O.; Balaban, T.-S.; Balaban, A. T. Design of Topological Indices. Part 4. Reciprocal Distance Matrix, Related Local Vertex Invariants and Topological Indices. J. Math. Chem. 1993, 12, 309-318.
-
(1993)
J. Math. Chem.
, vol.12
, pp. 309-318
-
-
Ivanciuc, O.1
Balaban, T.-S.2
Balaban, A.T.3
-
31
-
-
0031474983
-
Matrices of Reciprocal Distance, Polynomials and Derived Numbers
-
Diudea, M. V.; Ivanciuc, O.; Nikolić, S.; Trinajstić, N. Matrices of Reciprocal Distance, Polynomials and Derived Numbers. MATCH (Commun. Math. Comput. Chem.) 1997, 35, 41-64.
-
(1997)
MATCH (Commun. Math. Comput. Chem.)
, vol.35
, pp. 41-64
-
-
Diudea, M.V.1
Ivanciuc, O.2
Nikolić, S.3
Trinajstić, N.4
-
32
-
-
0000259824
-
Design of Topological Indices. Part 19. Computation of Vertex and Molecular Graph Structural Descriptors with Operators
-
Ivanciuc, O. Design of Topological Indices. Part 19. Computation of Vertex and Molecular Graph Structural Descriptors with Operators. Rev. Roum. Chim. 2000, 45.
-
(2000)
Rev. Roum. Chim.
, vol.45
-
-
Ivanciuc, O.1
-
33
-
-
8644280181
-
On Characterization of Molecular Branching
-
Randić, M. On Characterization of Molecular Branching. J. Am. Chem. Soc. 1975, 97, 6609-6615.
-
(1975)
J. Am. Chem. Soc.
, vol.97
, pp. 6609-6615
-
-
Randić, M.1
-
34
-
-
0029229739
-
On the Definition of the Hyper-Wiener Index for Cycle-Containing Structures
-
Klein, D. J.; Lukovits, I.; Gutman, I. On the Definition of the Hyper-Wiener Index for Cycle-Containing Structures. J. Chem. Inf. Comput. Sci. 1995, 35, 50-52.
-
(1995)
J. Chem. Inf. Comput. Sci.
, vol.35
, pp. 50-52
-
-
Klein, D.J.1
Lukovits, I.2
Gutman, I.3
-
35
-
-
0043142959
-
Design of Topological Indices. Part 11. Distance-Valency Matrices and Derived Molecular Graph Descriptors
-
Ivanciuc, O. Design of Topological Indices. Part 11. Distance-Valency Matrices and Derived Molecular Graph Descriptors. Rev. Roum. Chim. 2000, 45.
-
(2000)
Rev. Roum. Chim.
, vol.45
-
-
Ivanciuc, O.1
-
36
-
-
0041349438
-
Design of Topological Indices. Part 18. Modeling the Physical Properties of Alkanes with Molecular Graph Descriptors Derived from the Hosoya Operator
-
Ivanciuc, O. Design of Topological Indices. Part 18. Modeling the Physical Properties of Alkanes with Molecular Graph Descriptors Derived from the Hosoya Operator. Rev. Roum. Chim. 2000, 45.
-
(2000)
Rev. Roum. Chim.
, pp. 45
-
-
Ivanciuc, O.1
-
37
-
-
2542500115
-
New Topological Matrices and Their Polynomials
-
Ivanciuc, O.; Diudea, M. V.; Khadikar, P. V. New Topological Matrices and Their Polynomials. Ind. J. Chem. 1998, 37A, 574-585.
-
(1998)
Ind. J. Chem.
, vol.37 A
, pp. 574-585
-
-
Ivanciuc, O.1
Diudea, M.V.2
Khadikar, P.V.3
-
38
-
-
0003329045
-
Design of Topological Indices. Part 14. Distance-Valency Matrices and Structural Descriptors for Vertex- and Edge-Weighted Molecular Graphs
-
Ivanciuc, O. Design of Topological Indices. Part 14. Distance-Valency Matrices and Structural Descriptors for Vertex- and Edge-Weighted Molecular Graphs. Rev. Roum. Chim. 2000, 45.
-
(2000)
Rev. Roum. Chim.
, vol.45
-
-
Ivanciuc, O.1
-
39
-
-
85037497462
-
-
Doctoral Thesis, Faculty of Sciences, University of Nice-Sophia Antipolis, Nice, France
-
Laidboeur, T. Représentation et Manipulations Informatiques des Structures et de l'Information Chimique. Doctoral Thesis, Faculty of Sciences, University of Nice-Sophia Antipolis, Nice, France, 1996.
-
(1996)
Représentation et Manipulations Informatiques des Structures et de l'Information Chimique
-
-
Laidboeur, T.1
-
40
-
-
85037509008
-
-
National Cancer Institute, Developmental Therapeutics Program, AIDS database
-
National Cancer Institute, Developmental Therapeutics Program, AIDS database, http://dtp.nci.nih.gov/.
-
-
-
-
41
-
-
0041622210
-
Design of Topological Indices. Part 16. Matrix Power Operators for Molecular Graphs
-
Ivanciuc, O. Design of Topological Indices. Part 16. Matrix Power Operators for Molecular Graphs. Rev. Roum. Chim. 2000, 45.
-
(2000)
Rev. Roum. Chim.
, vol.45
-
-
Ivanciuc, O.1
-
42
-
-
0001493630
-
The Structure-Property Models can be Improved Using the Orthogonalized Descriptors
-
Lučić, B.; Nikolić, S.; Trinajstić, N.; Juretić, D. The Structure-Property Models Can Be Improved Using the Orthogonalized Descriptors.J. Chem. Inf. Comput. Sci. 1995, 35, 532-538.
-
(1995)
J. Chem. Inf. Comput. Sci.
, vol.35
, pp. 532-538
-
-
Lučić, B.1
Nikolić, S.2
Trinajstić, N.3
Juretić, D.4
-
43
-
-
0000626101
-
Link between Orthogonal and Standard Multiple Linear Regression Models
-
Šoškić, M.; Plavšić, D.; Trinajstić, N. Link Between Orthogonal and Standard Multiple Linear Regression Models. J. Chem. Inf. Comput. Sci. 1996, 36, 829-832.
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 829-832
-
-
Šoškić, M.1
Plavšić, D.2
Trinajstić, N.3
-
44
-
-
0000201585
-
Hierarchical Orthogonalization of Descriptors
-
Klein, D. J.; Randić, M.; Babić, D.; Lučić, B.; Nikolić, S.; Trinajstić, N. Hierarchical Orthogonalization of Descriptors. Int. J. Quantum Chem. 1997, 63, 215-222.
-
(1997)
Int. J. Quantum Chem.
, vol.63
, pp. 215-222
-
-
Klein, D.J.1
Randić, M.2
Babić, D.3
Lučić, B.4
Nikolić, S.5
Trinajstić, N.6
-
46
-
-
4143107371
-
Atomic Polarizability and Electronegativity
-
Nagle, J. K. Atomic Polarizability and Electronegativity. J. Am. Chem. Soc. 1990, 112, 4741-4747.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 4741-4747
-
-
Nagle, J.K.1
-
47
-
-
0002483594
-
Multivariate Regression Outperforms Several Robust Architectures of Neural Networks in QSAR Modeling
-
Lučić, B.; Trinajstić, N. Multivariate Regression Outperforms Several Robust Architectures of Neural Networks in QSAR Modeling. J. Chem. Inf. Comput. Sci. 1999, 39, 121-132.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 121-132
-
-
Lučić, B.1
Trinajstić, N.2
-
48
-
-
0040888006
-
A New Efficient Approach for Variable Selection Based on Multiregression: Prediction of Gas Chromatography Retention Times and Response Factors
-
Lučić, B.; Trinajstić, N.; Sild, S.; Karelson, M.; Katritzky, A. R. A New Efficient Approach for Variable Selection Based on Multiregression: Prediction of Gas Chromatography Retention Times and Response Factors. J. Chem. Inf. Comput. Sci. 1999, 39, 610-621.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 610-621
-
-
Lučić, B.1
Trinajstić, N.2
Sild, S.3
Karelson, M.4
Katritzky, A.R.5
|