-
1
-
-
1842653539
-
-
Abraham, D. J., Ed.; Wiley: New Jersey
-
Selassie, C. D. In Burger's Medicinal Chemistry and Drug Discovery; Abraham, D. J., Ed.; Wiley: New Jersey, 2003; Vol. 1, pp 1-48.
-
(2003)
Burger's Medicinal Chemistry and Drug Discovery
, vol.1
, pp. 1-48
-
-
Selassie, C.D.1
-
3
-
-
0000795719
-
-
Hansen, C.; Sammes, P. G.; Taylor, J. B., Eds.; Pergamon Press: Oxford
-
Taylor, P. J. In Comprehensive Medicinal Chemistry; Hansen, C.; Sammes, P. G.; Taylor, J. B., Eds.; Pergamon Press: Oxford, 1990; Vol. 4, pp 241-294.
-
(1990)
Comprehensive Medicinal Chemistry
, vol.4
, pp. 241-294
-
-
Taylor, P.J.1
-
4
-
-
0004135189
-
-
Lippincott, Williams and Wilkins: Baltimore
-
Martin, A.; Bustamante, P.; Chun, A. H. C. Physical Pharmacy; Lippincott, Williams and Wilkins: Baltimore, 2001; pp 251-283.
-
(2001)
Physical Pharmacy
, pp. 251-283
-
-
Martin, A.1
Bustamante, P.2
Chun, A.H.C.3
-
5
-
-
0041527330
-
-
Chose, A. K., Viswanadhan, V. N., Eds.; Marcel Dekker: New York
-
Debnath, A. K. In Combinatorial Library Design and Evaluation; Chose, A. K., Viswanadhan, V. N., Eds.; Marcel Dekker: New York, 2001; pp 73-129.
-
(2001)
Combinatorial Library Design and Evaluation
, pp. 73-129
-
-
Debnath, A.K.1
-
6
-
-
0003145118
-
-
Waterbeemd, H. van de, Ed.; VCH: Weinheim
-
Jurs, P. C.; Dixon, S. L.; Egolf, L. M. In Chemometric Methods in Molecular Design; Waterbeemd, H. van de, Ed.; VCH: Weinheim, 1995; Vol. 2, pp 15-37.
-
(1995)
Chemometric Methods in Molecular Design
, vol.2
, pp. 15-37
-
-
Jurs, P.C.1
Dixon, S.L.2
Egolf, L.M.3
-
8
-
-
0025731738
-
Partitioning of Solutes in Different Solvent Systems: The Contribution of Hydrogen Bonding Capacity and Polarity
-
el Tayar, N.; Tsai, R. S.; Testa, B.; Carrupt, P. A.; Leo, A. Partitioning of Solutes in Different Solvent Systems: The Contribution of Hydrogen Bonding Capacity and Polarity. J. Pharm. Sci. 1991, 80, 590-598.
-
(1991)
J. Pharm. Sci.
, vol.80
, pp. 590-598
-
-
El Tayar, N.1
Tsai, R.S.2
Testa, B.3
Carrupt, P.A.4
Leo, A.5
-
10
-
-
0023289451
-
Atomic Physicochemical Parameters for Three-Dimensional-Structure- Directed Quantitative Structure-Activity Relationships. 2. Modeling Dispersive and Hydrophobic Interactions
-
Ghose, A. K.; Crippen, G. M. Atomic Physicochemical Parameters for Three-Dimensional-Structure-Directed Quantitative Structure-Activity Relationships. 2. Modeling Dispersive and Hydrophobic Interactions. J. Chem. Inf. Comput. Sci. 1987, 27, 21-35.
-
(1987)
J. Chem. Inf. Comput. Sci.
, vol.27
, pp. 21-35
-
-
Ghose, A.K.1
Crippen, G.M.2
-
11
-
-
0000381930
-
Prediction of Hydrophobic Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods
-
Chose, A. K.; Viswanandhan, V. N.; Wendoloski, J. J. Prediction of Hydrophobic Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods. J. Phys. Chem. 1998, 102, 3762-3772.
-
(1998)
J. Phys. Chem.
, vol.102
, pp. 3762-3772
-
-
Chose, A.K.1
Viswanandhan, V.N.2
Wendoloski, J.J.3
-
12
-
-
0024656378
-
A New Method for The Estimation of Partition Coefficient
-
Bodor, N.; Gabanyi, Z.; Wong, C.-K. A New Method for The Estimation of Partition Coefficient. J. Am. Chem. Soc. 1989, 111, 3783-3786.
-
(1989)
J. Am. Chem. Soc.
, vol.111
, pp. 3783-3786
-
-
Bodor, N.1
Gabanyi, Z.2
Wong, C.-K.3
-
13
-
-
84986520724
-
A Computer Automated Structure Evaluation (CASE) Approach to the Calculation of Partition Coefficients
-
Klopman, G.; Wang, S. A Computer Automated Structure Evaluation (CASE) Approach to the Calculation of Partition Coefficients. J Comput. Chem. 1991, 12, 1025-1032.
-
(1991)
J Comput. Chem.
, vol.12
, pp. 1025-1032
-
-
Klopman, G.1
Wang, S.2
-
14
-
-
0026597449
-
Simple Method of Calculating Octanol/Water Partition Coefficient
-
Moriguchi, I.; Hirono, S.; Liu, Q.; Nakagome, I.; Matsushita, Y. Simple Method of Calculating Octanol/Water Partition Coefficient. Chem. Pharm. Bull. (Tokyo) 1992, 40, 127-130.
-
(1992)
Chem. Pharm. Bull. (Tokyo)
, vol.40
, pp. 127-130
-
-
Moriguchi, I.1
Hirono, S.2
Liu, Q.3
Nakagome, I.4
Matsushita, Y.5
-
15
-
-
0025439652
-
Automatic Log P Estimation Based on Combined Additive Modeling Studies
-
Suzuki, T.; Kudo, Y. Automatic Log P Estimation Based on Combined Additive Modeling Studies. J. Comput. Aided Mol. Des. 1990, 4, 155-198.
-
(1990)
J. Comput. Aided Mol. Des.
, vol.4
, pp. 155-198
-
-
Suzuki, T.1
Kudo, Y.2
-
17
-
-
0029049760
-
Physicochemical Significance of Topological Parameters: Molecular Connectivity Index and Information Content. Part 2. Correlation Studies with Molar Refractivity and Lipophilicity
-
Saxena, A. K. Physicochemical Significance of Topological Parameters: Molecular Connectivity Index and Information Content. Part 2. Correlation Studies with Molar Refractivity and Lipophilicity. Quant. Struct.-Act. Relat. 1995, 14, 142-150.
-
(1995)
Quant. Struct.-act. Relat.
, vol.14
, pp. 142-150
-
-
Saxena, A.K.1
-
18
-
-
0001925734
-
A Comparative QSAR Study Using Wiener, Szeged and Molecular Connectivity Indices
-
Mandloi, M.; Sikarwar, A.; Sapre, N. S.; Karmakar, S.; Khadikar, P. V. A Comparative QSAR Study Using Wiener, Szeged and Molecular Connectivity Indices. J. Chem. Inf. Comput. Sci. 2000, 40, 57-62.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 57-62
-
-
Mandloi, M.1
Sikarwar, A.2
Sapre, N.S.3
Karmakar, S.4
Khadikar, P.V.5
-
19
-
-
0031843610
-
Understanding and Estimating Membrane-Water Partition Coefficients: Approaches to Derive Quantitative Structure-Property Relationships
-
Vaes, W. H.; Ramos, E. U.; Verhaar, H. J.; Cramer, C, J.; Hermens, J. L. Understanding and Estimating Membrane-Water Partition Coefficients: Approaches to Derive Quantitative Structure-Property Relationships. Chem. Res. Toxicol. 1998, 11, 847-854.
-
(1998)
Chem. Res. Toxicol.
, vol.11
, pp. 847-854
-
-
Vaes, W.H.1
Ramos, E.U.2
Verhaar, H.J.3
Cramer, C.J.4
Hermens, J.L.5
-
20
-
-
0035353669
-
3D Connectivity Indices in QSPR/QSAR Studies
-
Estrada, E.; Molina, E. 3D Connectivity Indices in QSPR/QSAR Studies. J. Chem. Inf. Comput. Sci. 2001, 41, 791-797.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 791-797
-
-
Estrada, E.1
Molina, E.2
-
21
-
-
0030121940
-
Modeling Lipophilicity from the Distribution of Electrostatic Potential on A Molecular Surface
-
Du, Q.; Arteca, G. A. Modeling Lipophilicity from the Distribution of Electrostatic Potential on A Molecular Surface. J. Comput. Aided Mol. Des. 1996, 10, 133-144.
-
(1996)
J. Comput. Aided Mol. Des.
, vol.10
, pp. 133-144
-
-
Du, Q.1
Arteca, G.A.2
-
22
-
-
1842804636
-
Comparative QSPR Studies with Molecular Connectivity, Molecular Negentropy and TAU Indices. Part II: Lipid-Water Partition Coefficient of Diverse Functional Acyclic Compounds
-
Roy, K.; Saha, A. Comparative QSPR Studies with Molecular Connectivity, Molecular Negentropy and TAU Indices. Part II: Lipid-Water Partition Coefficient of Diverse Functional Acyclic Compounds. Internet Electron. J. Mol. Des. 2003, 2, 288-305, http://www.biochempress.com.
-
(2003)
Internet Electron. J. Mol. Des.
, vol.2
, pp. 288-305
-
-
Roy, K.1
Saha, A.2
-
23
-
-
84986432885
-
On Computation of Optimal Parameters for Multivariate Analysis of Structure-Property Relationship
-
Randic, M. On Computation of Optimal Parameters for Multivariate Analysis of Structure-Property Relationship. J. Comput. Chem. 1991, 12, 970-980.
-
(1991)
J. Comput. Chem.
, vol.12
, pp. 970-980
-
-
Randic, M.1
-
24
-
-
0026073222
-
Novel Graph Theoretic Approach to Heteroatoms in Quantitative Structure-Activity Relationships
-
Randic, M. Novel Graph Theoretic Approach to Heteroatoms in Quantitative Structure-Activity Relationships. Chemom. Intell. Lab. Syst. 1991, 10, 213-227.
-
(1991)
Chemom. Intell. Lab. Syst.
, vol.10
, pp. 213-227
-
-
Randic, M.1
-
25
-
-
0001239360
-
Resolution of Ambiguities in Structure-Property Studies by Use of Orthogonal Descriptors
-
Randic, M. Resolution of Ambiguities in Structure-Property Studies by Use of Orthogonal Descriptors. J. Chem. Inf. Comput. Sci. 1991, 31, 311-320.
-
(1991)
J. Chem. Inf. Comput. Sci.
, vol.31
, pp. 311-320
-
-
Randic, M.1
-
26
-
-
33751392179
-
Similarity Based on Extended Basic Descriptors
-
Randic, M. Similarity Based on Extended Basic Descriptors. J. Chem. Inf. Comput. Sci. 1992, 32, 686-692.
-
(1992)
J. Chem. Inf. Comput. Sci.
, vol.32
, pp. 686-692
-
-
Randic, M.1
-
27
-
-
0029403907
-
Graph Theoretical Invariants of Randic Revisited
-
Estrada, E. Graph Theoretical Invariants of Randic Revisited. J. Chem. Inf. Comput. Sci. 1995, 35, 1022-1025.
-
(1995)
J. Chem. Inf. Comput. Sci.
, vol.35
, pp. 1022-1025
-
-
Estrada, E.1
-
28
-
-
0000709092
-
The Vertex-Connectivity Index Revisited
-
Amic, D.; Beslo, D.; Lucic, D.; Nikolic, S.; Trinajstic, N. The Vertex-Connectivity Index Revisited. J. Chem. Inf. Comput. Sci. 1998, 38, 819-822.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 819-822
-
-
Amic, D.1
Beslo, D.2
Lucic, D.3
Nikolic, S.4
Trinajstic, N.5
-
29
-
-
0001760991
-
Optimal Molecular Descriptors Based on Weighted Path Numbers
-
Randic, M.; Basak, S. C. Optimal Molecular Descriptors Based on Weighted Path Numbers. J. Chem. Inf. Comput. Sci. 1999, 39, 261-266.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 261-266
-
-
Randic, M.1
Basak, S.C.2
-
30
-
-
0009995435
-
-
Sinha, D. K., Basak, S. C., Mohanty, R. K., Basumallick, I. N., Eds.; Visva-Bharati University Press: Santiniketan
-
Randic, M.; Basak, S. C. In Some Aspects in Mathematical Chemistry; Sinha, D. K., Basak, S. C., Mohanty, R. K., Basumallick, I. N., Eds.; Visva-Bharati University Press: Santiniketan; 1999; p 24.
-
(1999)
Some Aspects in Mathematical Chemistry
, pp. 24
-
-
Randic, M.1
Basak, S.C.2
-
31
-
-
0345580974
-
Optimization of Correlation Weights of the Local Graph Invariants: Use of the Enthalpies of Formation of Complex Compounds for the QSPR Modeling
-
Toropov, A. A.; Toropova, A. P. Optimization of Correlation Weights of the Local Graph Invariants: Use of the Enthalpies of Formation of Complex Compounds for the QSPR Modeling. Russ. J. Coord. Chem. 1998, 24, 81-85.
-
(1998)
Russ. J. Coord. Chem.
, vol.24
, pp. 81-85
-
-
Toropov, A.A.1
Toropova, A.P.2
-
32
-
-
1842754115
-
Generalized Zero-Order Molecular Connectivity Index: Enthalpies of Crystalline Aquo and Ammino Complexes in QSPR Modeling
-
Toropov, A. A.; Toropova, A. P.; Voropaeva, N. L.; Ruban, I. N.; Rashidova, S. Sh. Generalized Zero-Order Molecular Connectivity Index: Enthalpies of Crystalline Aquo and Ammino Complexes in QSPR Modeling. Russ. J. Coord. Chem. 1998, 24, 525-529.
-
(1998)
Russ. J. Coord. Chem.
, vol.24
, pp. 525-529
-
-
Toropov, A.A.1
Toropova, A.P.2
Voropaeva, N.L.3
Ruban, I.N.4
Rashidova, S.Sh.5
-
33
-
-
0033238594
-
Quantitative Structure-Property Relationships for Binary Polymer Solvent Systems: Correlation Weighing of the Local Invariants of Molecular Graphs
-
Toropov, A. A.; Voropaeva, N. L.; Ruban, I. N.; Rashidova, S. Sh. Quantitative Structure-Property Relationships for Binary Polymer Solvent Systems: Correlation Weighing of the Local Invariants of Molecular Graphs. Polym. Sci. Sci: A 1999, 41, 975-985.
-
(1999)
Polym. Sci. Sci: A
, vol.41
, pp. 975-985
-
-
Toropov, A.A.1
Voropaeva, N.L.2
Ruban, I.N.3
Rashidova, S.Sh.4
-
34
-
-
0035877382
-
Improved molecular descriptors to calculate boiling points based on the optimization of correlation weights of local graph invariants
-
Krenkel, G.; Castro, E. A.; Toropov, A. A. Improved molecular descriptors to calculate boiling points based on the optimization of correlation weights of local graph invariants. J. Mol. Struct. (THEOCHEM) 2001, 542, 107-113.
-
(2001)
J. Mol. Struct. (THEOCHEM)
, vol.542
, pp. 107-113
-
-
Krenkel, G.1
Castro, E.A.2
Toropov, A.A.3
-
35
-
-
0035789450
-
Calculation of Total Molecular Electronic Energies from Correlation Weighting of Local Graph Invariants
-
Mercader, A.; Castro, E. A.; Toropov, A. A. Calculation of Total Molecular Electronic Energies from Correlation Weighting of Local Graph Invariants. J. Mol. Model. 2001, 7, 1-5.
-
(2001)
J. Mol. Model.
, vol.7
, pp. 1-5
-
-
Mercader, A.1
Castro, E.A.2
Toropov, A.A.3
-
36
-
-
0000283455
-
QSPR Modeling of the Enthalpy of Formation from Elements by Means of Correlation Weighting of Local Invariants of Atomic Orbital Molecular Graphs
-
Mercader, A.; Castro, E. A.; Toropov, A. A. QSPR Modeling of the Enthalpy of Formation from Elements by Means of Correlation Weighting of Local Invariants of Atomic Orbital Molecular Graphs. Chem. Phys. Lett. 2000, 330, 612-623.
-
(2000)
Chem. Phys. Lett.
, vol.330
, pp. 612-623
-
-
Mercader, A.1
Castro, E.A.2
Toropov, A.A.3
-
37
-
-
0001829327
-
Improved Molecular Descriptors Based on the Optimization of Correlation Weights of Local Graph Invariants
-
Krenkel, G.; Castro, E. A.; Toropov, A. A. Improved Molecular Descriptors Based on the Optimization of Correlation Weights of Local Graph Invariants. Int. J. Mol. Sci. 2001, 2, 57-65. http://www.mdpi.org/ijms.
-
(2001)
Int. J. Mol. Sci.
, vol.2
, pp. 57-65
-
-
Krenkel, G.1
Castro, E.A.2
Toropov, A.A.3
-
38
-
-
0012262318
-
QSAR Carcinogenic Study of Methylated Polycyclic Aromatic Hydrocarbons Based on Topological Descriptors Derived from Distance Matrices and Correlation Weights of Local Graph Invariants
-
Marino, D. J. G.; Perruzo, P. J.; Castro, E. A.; Toropov, A. A. QSAR Carcinogenic Study of Methylated Polycyclic Aromatic Hydrocarbons Based on Topological Descriptors Derived from Distance Matrices and Correlation Weights of Local Graph Invariants. Internet Electron. J. Mol Des. 2002, 1, 115-133, http://www.biochempress.com.
-
(2002)
Internet Electron. J. Mol Des.
, vol.1
, pp. 115-133
-
-
Marino, D.J.G.1
Perruzo, P.J.2
Castro, E.A.3
Toropov, A.A.4
-
39
-
-
0036015549
-
Improved QSPR Analysis of Standard Entropy of Acyclic and Aromatic Compounds Using Optimized Correlation Weights of Linear Graph Invariants
-
Duchowicz, P.; Castro, E. A.; Toropov, A. A. Improved QSPR Analysis of Standard Entropy of Acyclic and Aromatic Compounds Using Optimized Correlation Weights of Linear Graph Invariants. Comput. Chem. 2002, 26, 327-332.
-
(2002)
Comput. Chem.
, vol.26
, pp. 327-332
-
-
Duchowicz, P.1
Castro, E.A.2
Toropov, A.A.3
-
40
-
-
0347553628
-
Structure-Toxicity Relationships for Aliphatic Compounds Based on Correlation Weighting of Local Graph Invariants
-
Toropov, A. A.; Duchowicz, P.; Castro, E. A. Structure-Toxicity Relationships for Aliphatic Compounds Based on Correlation Weighting of Local Graph Invariants. Int. J. Mol Sci. 2003, 4, 272-283, http://www.mdpi.org/ijms.
-
(2003)
Int. J. Mol Sci.
, vol.4
, pp. 272-283
-
-
Toropov, A.A.1
Duchowicz, P.2
Castro, E.A.3
-
41
-
-
1842754093
-
QSPR Modeling of Lipophilicity By Means of Correlation Weights of Local Graph Invariants
-
Perruzo, P. J.; Marino, D. J. G.; Castro, E. A.; Toropov, A. A. QSPR Modeling of Lipophilicity By Means of Correlation Weights of Local Graph Invariants. Internet Electron. J. Mol Des. 2003, 2, 334-347, http://www.biochempress.com.
-
(2003)
Internet Electron. J. Mol Des.
, vol.2
, pp. 334-347
-
-
Perruzo, P.J.1
Marino, D.J.G.2
Castro, E.A.3
Toropov, A.A.4
-
42
-
-
8644243613
-
Partition Coefficients and Their Uses
-
Leo, A.; Hansch, C.; Elkins, D. Partition Coefficients and Their Uses. Chem. Rev. 1971, 71, 525-616.
-
(1971)
Chem. Rev.
, vol.71
, pp. 525-616
-
-
Leo, A.1
Hansch, C.2
Elkins, D.3
-
43
-
-
0001085722
-
The Linear Free Energy Relationship Between Partition-Coefficients and The Aqueous Solubility of Organic Liquids
-
Hansch, C.; Quinlan, J. E.; Lawrence, G. L. The Linear Free Energy Relationship Between Partition-Coefficients and The Aqueous Solubility of Organic Liquids. J. Org. Chem. 1968, 33, 347-350.
-
(1968)
J. Org. Chem.
, vol.33
, pp. 347-350
-
-
Hansch, C.1
Quinlan, J.E.2
Lawrence, G.L.3
-
44
-
-
0000422818
-
Optimal Characterization of Structures for Prediction of Propertes
-
Basak, S. C.; Niemi, G. J.; Veith, G. D. Optimal Characterization of Structures for Prediction of Propertes. J. Math. Chem. 1990, 4, 185-205.
-
(1990)
J. Math. Chem.
, vol.4
, pp. 185-205
-
-
Basak, S.C.1
Niemi, G.J.2
Veith, G.D.3
-
45
-
-
1842754111
-
-
The program for optimization of correlation weights was developed in PASCAL by A. A. Toropov
-
The program for optimization of correlation weights was developed in PASCAL by A. A. Toropov.
-
-
-
-
46
-
-
1842804625
-
-
The GW-BASIC programs RRR98, KRPRESI and KRPRES2 were developed by Kunal Roy (1998) and standardized using known data sets
-
The GW-BASIC programs RRR98, KRPRESI and KRPRES2 were developed by Kunal Roy (1998) and standardized using known data sets.
-
-
-
-
47
-
-
0003633894
-
-
Oxford & IBM Publishing Co. Pvt. Ltd.: New Delhi
-
Snedecor, G. W.; Cochran, W. G. Statistical Methods; Oxford & IBM Publishing Co. Pvt. Ltd.: New Delhi, 1967; pp 381-418.
-
(1967)
Statistical Methods
, pp. 381-418
-
-
Snedecor, G.W.1
Cochran, W.G.2
-
48
-
-
0026512708
-
-
Testa, B., Ed.; Academic Press: New York
-
Kier, L. B.; Hall, L. H. In Advances in Drug Research; Testa, B., Ed.; Academic Press: New York, 1992; Vol. 22, pp 1-38.
-
(1992)
Advances in Drug Research
, vol.22
, pp. 1-38
-
-
Kier, L.B.1
Hall, L.H.2
-
49
-
-
0000765554
-
-
Waterbeemd, H. van de, Ed.; VCH: Weinheim
-
Wold, S.; Eriksson, L. In Chemometric Methods in Molecular Design; Waterbeemd, H. van de, Ed.; VCH: Weinheim, 1995; p 312.
-
(1995)
Chemometric Methods in Molecular Design
, pp. 312
-
-
Wold, S.1
Eriksson, L.2
|