-
1
-
-
84856043672
-
A Mathematical Theory of Communication
-
C. E. Shannon, Bell Syst. Tech. J., 27, 379 (1948). A Mathematical Theory of Communication.
-
(1948)
Bell Syst. Tech. J.
, vol.27
, pp. 379
-
-
Shannon, C.E.1
-
3
-
-
0005140101
-
The Information Content and Error Rate of Living Things
-
in, H. Quastler, Ed., University of Illinois Press, Urbana, Illinois
-
S. M. Dancoff and H. Quastler, in Essays on the Use of Information Theory in Biology, H. Quastler, Ed., University of Illinois Press, Urbana, Illinois, 1953, pp 263-273, The Information Content and Error Rate of Living Things.
-
(1953)
Essays on the Use of Information Theory in Biology
, pp. 263-273
-
-
Dancoff, S.M.1
Quastler, H.2
-
4
-
-
0343071989
-
Information Theory, Distance Matrix, and Molecular Branching
-
D. Bonchev and N. Trinajstic, J. Chem. Phys., 67, 4517 (1977). Information Theory, Distance Matrix, and Molecular Branching.
-
(1977)
J. Chem. Phys.
, vol.67
, pp. 4517
-
-
Bonchev, D.1
Trinajstic, N.2
-
5
-
-
0012430176
-
Information Indices for Atoms and Molecules
-
D. Bonchev, Commun. Math. Chem., 7, 65 (1979). Information Indices for Atoms and Molecules.
-
(1979)
Commun. Math. Chem.
, vol.7
, pp. 65
-
-
Bonchev, D.1
-
6
-
-
0000524226
-
First General Index of Molecula Complexity
-
S. H. Bertz, J. Am. Chem Soc., 103, 3599 (1981). First General Index of Molecular Complexity.
-
(1981)
J. Am. Chem Soc.
, vol.103
, pp. 3599
-
-
Bertz, S.H.1
-
7
-
-
0000201728
-
Some Novel Characteristics of Atomic Information Entropies
-
S. R. Gadre, S. B. Sears, S. J. Chakravorty, and R. D. Bendale, Phys. Rev., A32, 2602 (1985). Some Novel Characteristics of Atomic Information Entropies.
-
(1985)
Phys. Rev.
, vol.A32
, pp. 2602
-
-
Gadre, S.R.1
Sears, S.B.2
Chakravorty, S.J.3
Bendale, R.D.4
-
8
-
-
0000350759
-
Molecular Similarity Based on Information Entropies and Distances
-
M. Ho, V. H. Smith, Jr., D. F. Weaver, C. Gatti, R. P. Sagar, and R. O. Esquivel, J. Chem. Phys., 108, 5469 (1998). Molecular Similarity Based on Information Entropies and Distances.
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 5469
-
-
Ho, M.1
Smith Jr., V.H.2
Weaver, D.F.3
Gatti, C.4
Sagar, R.P.5
Esquivel, R.O.6
-
9
-
-
0000228805
-
Variability of Molecular Descriptors in Compound Databases Revealed by Shannon Entrop Calculations
-
J. W. Godden, F. L. Stahura, and J. Bajorath, J. Chem. Inf. Comput. Sci., 40, 796 (2000). Variability of Molecular Descriptors in Compound Databases Revealed by Shannon Entropy Calculations.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 796
-
-
Godden, J.W.1
Stahura, F.L.2
Bajorath, J.3
-
10
-
-
67149091606
-
Similarity-based Shannon-like Diversity Measure
-
219th American Chemical Society National Meeting. Division of Computers in Chemistry. Abstract No. 119
-
G. M. Maggiora and V. Shanmugasundaram, 219th American Chemical Society National Meeting. Division of Computers in Chemistry. Abstract No. 119 (2000). Similarity-based Shannon-like Diversity Measure.
-
(2000)
-
-
Maggiora, G.M.1
Shanmugasundaram, V.2
-
11
-
-
0035412802
-
Differential Shannon Entropy as a Sensitive Measure of Differences in Database Variability of Molecular Descriptors
-
J. W. Godden, and J. Bajorath, J. Chem. Inf. Comput. Sci., 41, 1060 (2001). Differential Shannon Entropy as a Sensitive Measure of Differences in Database Variability of Molecular Descriptors.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 1060
-
-
Godden, J.W.1
Bajorath, J.2
-
12
-
-
0036432427
-
Chemical Descriptor with Distinct Levels of Information Content and Varying Sensitivity to Differences Between Selected Compound Databases Identified by SE-DSE Analysis
-
J. W. Godden and J. Bajorath, J. Chem. Inf. Comput. Sci., 42, 87 (2002). Chemical Descriptors with Distinct Levels of Information Content and Varying Sensitivity to Differences Between Selected Compound Databases Identified by SE-DSE Analysis.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 87
-
-
Godden, J.W.1
Bajorath, J.2
-
13
-
-
0037498037
-
Prediction of Aqueous Solubility and Partition Coefficient Optimized by a Genetic Algorithm Based Descriptor Selection Method
-
J. K. Wegner and A. Zell, J. Chem. Inf. Comput. Sci., 43, 1077 (2003). Prediction of Aqueous Solubility and Partition Coefficient Optimized by a Genetic Algorithm Based Descriptor Selection Method.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 1077
-
-
Wegner, J.K.1
Zell, A.2
-
14
-
-
2942704287
-
Feature Selection for Descriptor Based Classification Models
-
J. K. Wegner, H. Fröhlich, and A. Zell, J. Chem. Inf. Comput. Sci., 44, 921 (2004). Feature Selection for Descriptor Based Classification Models.
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 921
-
-
Wegner, J.K.1
Fröhlich, H.2
Zell, A.3
-
15
-
-
0011421663
-
Base Information Content in Organic Molecular Formulae
-
D. J. Graham and D. Schacht, J. Chem. Inf. Comput. Sci., 40, 942 (2000). Base Information Content in Organic Molecular Formulae.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 942
-
-
Graham, D.J.1
Schacht, D.2
-
16
-
-
0036522731
-
Information Content in Organic Molecules: Structure Considerations Based on Integer Statistics
-
D. J. Graham, J. Chem. Inf. Comput. Sci., 42, 215 (2002). Information Content in Organic Molecules: Structure Considerations Based on Integer Statistics.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 215
-
-
Graham, D.J.1
-
17
-
-
5444258821
-
Information Content in Organic Molecules: Quantification and Statistical Structure via Brownian Processing
-
D. J. Graham, C. Malarkey, and M. V. Schulmerich, J. Chem. Inf. Comput. Sci., 44, 1601 (2004). Information Content in Organic Molecules: Quantification and Statistical Structure via Brownian Processing.
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 1601
-
-
Graham, D.J.1
Malarkey, C.2
Schulmerich, M.V.3
-
18
-
-
0014257683
-
Entropy and the Complexity of Graphs: I. An Index of the Relative Complexity of a Graph
-
A. Mowshowitz, Bull. Math. Biophys., 30, 175 (1968). Entropy and the Complexity of Graphs: I. An Index of the Relative Complexity of a Graph.
-
(1968)
Bull. Math. Biophys.
, vol.30
, pp. 175
-
-
Mowshowitz, A.1
-
19
-
-
0039318059
-
The Construction of Optimal Histograms
-
J. Daly, Commun. Stat., Theory Methods, 17, 2921 (1988). The Construction of Optimal Histograms.
-
(1988)
Commun. Stat., Theory Methods
, vol.17
, pp. 2921
-
-
Daly, J.1
-
20
-
-
0031591312
-
Selecting the Number of Bins in a Histogram: A Decision Theoretic Approach
-
K. He and G. Meeden, J. Stat. Planning and Inference, 61, 49 (1997). Selecting the Number of Bins in a Histogram: A Decision Theoretic Approach.
-
(1997)
J. Stat. Planning and Inference
, vol.61
, pp. 49
-
-
He, K.1
Meeden, G.2
-
21
-
-
0031479641
-
Data-based Choice of Histogram Bin Width
-
M. P. Wand, J. Am. Stat. Assoc., 85, 59 (1997). Data-based Choice of Histogram Bin Width.
-
(1997)
J. Am. Stat. Assoc.
, vol.85
, pp. 59
-
-
Wand, M.P.1
-
23
-
-
0018734781
-
On Optimal and Data-based Histograms
-
D. W. Scott, Biometrika, 66, 605 (1979). On Optimal and Data-based Histograms.
-
(1979)
Biometrika
, vol.66
, pp. 605
-
-
Scott, D.W.1
-
24
-
-
0024892040
-
Robust Statistics - How not to Reject Outliers
-
Analytical Methods Committee
-
Analytical Methods Committee, Basic Concepts, Analyst, 114, (Part 1), 1693-1697, (1989). Robust Statistics - How not to Reject Outliers.
-
(1989)
Basic Concepts, Analyst
, vol.114
, Issue.PART 1
, pp. 1693-1697
-
-
-
25
-
-
0013247086
-
Statistical Treatment for Rejection of Deviant Values: Critical Values of DixonQ Parameter and Related Subrange Ratios at the 95 Percent Confidence Level
-
D. B. Rorabacher, Anal. Chem., 83, 139 (1991). Statistical Treatment for Rejection of Deviant Values: Critical Values of DixonQ Parameter and Related Subrange Ratios at the 95 Percent Confidence Level.
-
(1991)
Anal. Chem.
, vol.83
, pp. 139
-
-
Rorabacher, D.B.1
-
26
-
-
84946031884
-
Procedures for Detecting Outlying Observations in Samples
-
U.S. Army Aberdeen Research and Development Center, Aberdeen Proving Ground, Maryland
-
F. Grubbs, in Technometrics, U.S. Army Aberdeen Research and Development Center, Aberdeen Proving Ground, Maryland, 1969, 11, 1, pp. 1-21, Procedures for Detecting Outlying Observations in Samples.
-
(1969)
Technometrics
, vol.11
, Issue.1
, pp. 1-21
-
-
Grubbs, F.1
-
28
-
-
11944266539
-
Information Theory and Statistical Mechanics
-
E. T. Jaynes, Phys. Rev., 106, 620 (1957). Information Theory and Statistical Mechanics.
-
(1957)
Phys. Rev.
, vol.106
, pp. 620
-
-
Jaynes, E.T.1
-
30
-
-
0033779243
-
Molecular Descriptors in Chemoinformatics, Computational Combinatorial Chemistry, and Virtual Screening
-
L. Xue and J. Bajorath, Combin. Chem. High Throughput Screen., 3, 363 (2000). Molecular Descriptors in Chemoinformatics, Computational Combinatorial Chemistry, and Virtual Screening.
-
(2000)
Combin. Chem. High Throughput Screen
, vol.3
, pp. 363
-
-
Xue, L.1
Bajorath, J.2
-
31
-
-
0001074001
-
Handbook of Molecular Descriptors
-
in, R. Mannhold, H. Kubinyi, and H. Timmerman, Eds., Wiley, New York
-
R. Todeschini and V. Consonni, in Methods and Principles in Medicinal Chemistry - Volume 11 - Handbook of Molecular Descriptors, R. Mannhold, H. Kubinyi, and H. Timmerman, Eds., Wiley, New York, 2000.
-
(2000)
Methods and Principles in Medicinal Chemistry
, vol.11
-
-
Todeschini, R.1
Consonni, V.2
-
32
-
-
0036628566
-
Median Partitioning: A Novel Method for the Selection of Representative Subsets from Large Compound Pools
-
J. W. Godden, L. Xue, D. B. Kitchen, F. L. Stahura, E. J. Schermerhorn, and J. Bajorath, J. Chem. Inf. Comput. Sci., 42, 885 (2002). Median Partitioning: A Novel Method for the Selection of Representative Subsets from Large Compound Pools.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 885
-
-
Godden, J.W.1
Xue, L.2
Kitchen, D.B.3
Stahura, F.L.4
Schermerhorn, E.J.5
Bajorath, J.6
-
33
-
-
67149115917
-
-
Available Chemicals Directory (ACD), MDL Information Systems Inc., San Leandro, California. Available
-
Available Chemicals Directory (ACD), 2005, MDL Information Systems Inc., San Leandro, California. Available: www.mdl.com.
-
(2005)
-
-
-
34
-
-
67149126324
-
-
Molecular Drug Data Report (MDDR), MDL Information Systems Inc., San Leandro, California. Available
-
Molecular Drug Data Report (MDDR), 2005, MDL Information Systems Inc., San Leandro, California. Available: www.mdl.com.
-
(2005)
-
-
-
35
-
-
0031024171
-
Experimental and Computational Approaches to Estimate Solubility and Permeability in Drug Discovery and Development Settings
-
C. A. Lipinski, F. Lombardo, B. W. Dominy, and P. J. Feeney, Adv. Drug Deliver. Rev., 23, 3 (1997). Experimental and Computational Approaches to Estimate Solubility and Permeability in Drug Discovery and Development Settings.
-
(1997)
Adv. Drug Deliver. Rev.
, vol.23
, pp. 3
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.J.4
-
36
-
-
67149118329
-
-
Molecular Operating Environment (MOE), Chemical Computing Group Inc., Montreal, Quebec, Canada, Available
-
Molecular Operating Environment (MOE), 2005, Chemical Computing Group Inc., Montreal, Quebec, Canada, Available: www.chemcomp.com.
-
(2005)
-
-
-
37
-
-
84941185462
-
The Choice of a Class Interval
-
H. A. Sturges, J. Am. Stat. Assoc., 21, 65 (1926). The Choice of a Class Interval.
-
(1926)
J. Am. Stat. Assoc.
, vol.21
, pp. 65
-
-
Sturges, H.A.1
-
38
-
-
0034351504
-
A Widely Applicable Set of Descriptors
-
P. A. Labute, J. Mol. Graph. Model., 18, 464 (2000). A Widely Applicable Set of Descriptors.
-
(2000)
J. Mol. Graph. Model
, vol.18
, pp. 464
-
-
Labute, P.A.1
-
39
-
-
0000805679
-
The Molecular Connectivity Chi Indices and Kappa Shape Indices in Structure-Property Modeling
-
in, K. B. Lipkowitz, and D. B. Boyd, Eds., VCH Publishers, New York
-
L. H. Hall and L. B. Kier, in Reviews of Computational Chemistry Vol. 2, K. B. Lipkowitz, and D. B. Boyd, Eds., VCH Publishers, New York, 1991, pp. 367-422. The Molecular Connectivity Chi Indices and Kappa Shape Indices in Structure-Property Modeling.
-
(1991)
Reviews of Computational Chemistry
, vol.2
, pp. 367-422
-
-
Hall, L.H.1
Kier, L.B.2
-
40
-
-
13844312649
-
Zinc - A Free Database of Commercially Available Compounds for Virtual Screening
-
J. J. Irwin and B. J. Shoichet, Chem. Inf. Model., 45, 177 (2005). Zinc - A Free Database of Commercially Available Compounds for Virtual Screening.
-
(2005)
Chem. Inf. Model
, vol.45
, pp. 177
-
-
Irwin, J.J.1
Shoichet, B.J.2
-
41
-
-
67149122784
-
-
Chapman & Hall Dictionary of Natural Products (2005), CRC Press LLC, Boca Raton, Florida. Available
-
Chapman & Hall Dictionary of Natural Products (2005), CRC Press LLC, Boca Raton, Florida. Available: www.crcpress.com.
-
-
-
-
42
-
-
26944450094
-
Information Content in Organic Molecules: Aggregation States and Solvent Effects
-
D. J. Graham, J. Chem. Inf. Model., 45, 1223 (2005). Information Content in Organic Molecules: Aggregation States and Solvent Effects.
-
(2005)
J. Chem. Inf. Model
, vol.45
, pp. 1223
-
-
Graham, D.J.1
-
43
-
-
84981583933
-
An Investigation of the Dependence of Shannon Information Entropies and Distance Measures on Molecular Geometry
-
M. Ho, R. P. Sagar, D. F. Weaver, and V. H. Smith, Jr., Int. J. Quantum Chem., 56, 109 (1995). An Investigation of the Dependence of Shannon Information Entropies and Distance Measures on Molecular Geometry.
-
(1995)
Int. J. Quantum Chem.
, vol.56
, pp. 109
-
-
Ho, M.1
Sagar, R.P.2
Weaver, D.F.3
Smith Jr., V.H.4
-
44
-
-
0036608011
-
Relationships Between Jaynes Entropy of the One-Particle Density Matrix and Shannon Entropy of the Electron Densities
-
R. P. Sagar, J. C. Ramirez, R. O. Esquivel, M. Ho, and V. H. Smith, Jr., J. Chem. Phys., 116, 9213 (2002). Relationships Between Jaynes Entropy of the One-Particle Density Matrix and Shannon Entropy of the Electron Densities.
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 9213
-
-
Sagar, R.P.1
Ramirez, J.C.2
Esquivel, R.O.3
Ho, M.4
Smith Jr., V.H.5
-
45
-
-
0041949413
-
Maximum Entropy Method: Phase Refinement
-
T. Sato, Acta Cryst. A, 48, 842 (1992). Maximum Entropy Method: Phase Refinement.
-
(1992)
Acta Cryst. A
, vol.48
, pp. 842
-
-
Sato, T.1
-
46
-
-
0037473482
-
A Box-Counting-Based Algorithm for Computing Shannon Entropy in Molecular Dynamics Simulations
-
L. Lorenzo and R. A. Mosquera, J. Comput. Chem., 24, 707 (2003). A Box-Counting-Based Algorithm for Computing Shannon Entropy in Molecular Dynamics Simulations.
-
(2003)
J. Comput. Chem.
, vol.24
, pp. 707
-
-
Lorenzo, L.1
Mosquera, R.A.2
-
47
-
-
27744574641
-
An Information Theoretic Approach to Macromolecular Modeling II. Force Fields
-
T. Aynechi and I. D. Kuntz, Biophys. J., 89, 3008 (2005). An Information Theoretic Approach to Macromolecular Modeling II. Force Fields.
-
(2005)
Biophys. J.
, vol.89
, pp. 3008
-
-
Aynechi, T.1
Kuntz, I.D.2
-
48
-
-
0034268411
-
Distinguishing Between Natural Products and Synthetic Molecules by Descriptor Shannon Entropy Analysis and Binary QSAR Calculations
-
F. L. Stahura, J. W. Godden, and J. Bajorath, J. Chem. Inf. Comput. Sci., 40, 1245 (2000). Distinguishing Between Natural Products and Synthetic Molecules by Descriptor Shannon Entropy Analysis and Binary QSAR Calculations.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 1245
-
-
Stahura, F.L.1
Godden, J.W.2
Bajorath, J.3
-
49
-
-
0036589152
-
Differential Shannon Entropy Analysis Identifies Molecular Property Descriptors that Predict Aqueous Solubility of Synthetic Compounds with High Accuracy in Binary QSAR Calculations
-
F. L. Stahura, J. W. Godden, and J. Bajorath, J. Chem. Inf. Comput. Sci., 42, 550 (2002). Differential Shannon Entropy Analysis Identifies Molecular Property Descriptors that Predict Aqueous Solubility of Synthetic Compounds with High Accuracy in Binary QSAR Calculations.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 550
-
-
Stahura, F.L.1
Godden, J.W.2
Bajorath, J.3
-
50
-
-
0032605748
-
Binary QSAR: A New Method for the Determination of Quantitative Structure Activity Relationships
-
P. Labute, Pac. Symp. Biocomput., 7, 444 (1999). Binary QSAR: A New Method for the Determination of Quantitative Structure Activity Relationships.
-
(1999)
Pac. Symp. Biocomput.
, vol.7
, pp. 444
-
-
Labute, P.1
-
51
-
-
0033104653
-
Statistical Investigation into the Structural Complementarily of Natural Products and Synthetic Compounds
-
T. Henkel, R. M. Brunne, H.Müller, and R. Reichel, Angew. Chemie. Int. Ed., 38, 643 (1999). Statistical Investigation into the Structural Complementarily of Natural Products and Synthetic Compounds.
-
(1999)
Angew. Chemie. Int. Ed.
, vol.38
, pp. 643
-
-
Henkel, T.1
Brunne, R.M.2
Müller, H.3
Reichel, R.4
-
52
-
-
0002510887
-
Avoiding Investments in Doomed Drugs
-
C. A. Lipinski, Current Drug Discovery, 1, 17 (2001). Avoiding Investments in Doomed Drugs.
-
(2001)
Current Drug Discovery
, vol.1
, pp. 17
-
-
Lipinski, C.A.1
-
53
-
-
0033955479
-
Prediction of Aqueous Solubility in Drug Design
-
J. Taskinen, Curr. Opin. Drug Discov. Dev., 3, 102 (2000). Prediction of Aqueous Solubility in Drug Design.
-
(2000)
Curr. Opin. Drug Discov. Dev.
, vol.3
, pp. 102
-
-
Taskinen, J.1
-
54
-
-
0002615508
-
Prediction of Aqueous Solubility for a Diverse Set of Heteroatom-containing Organic Compounds Using a Quantitative Structure Property Relationship
-
J. M. Sutter and P. C. Jurs, J. Chem. Inf. Comput. Sci., 36, 100 (1996). Prediction of Aqueous Solubility for a Diverse Set of Heteroatom-containing Organic Compounds Using a Quantitative Structure Property Relationship.
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 100
-
-
Sutter, J.M.1
Jurs, P.C.2
-
55
-
-
0000445633
-
Prediction of Aqueous Solubility of Organic Compounds from Molecular Structure
-
B. E. Mitchell and P. C. Jurs, J. Chem. Inf. Comput. Sci., 38, 489 (1998). Prediction of Aqueous Solubility of Organic Compounds from Molecular Structure.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 489
-
-
Mitchell, B.E.1
Jurs, P.C.2
-
56
-
-
0035470268
-
Prediction of Aqueous Solubility of Heteratom-containing Organic Compounds from Molecular Structure
-
N. R. McElroy and P. C. Jurs, J. Chem. Inf. Comput. Sci., 41, 1237 (2001). Prediction of Aqueous Solubility of Heteratom-containing Organic Compounds from Molecular Structure.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 1237
-
-
McElroy, N.R.1
Jurs, P.C.2
-
57
-
-
0035526162
-
Estimation ofAqueousSolubility of ChemicalCompoundsUsing E-state Indices
-
I. V. Tetko, V. Y. Tanchuk, T. N. Kasheva, and A. E. P. Villa, J. Chem. Inf. Comput. Sci., 41, 1488(2001). Estimation ofAqueousSolubility of ChemicalCompoundsUsing E-state Indices.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 1488
-
-
Tetko, I.V.1
Tanchuk, V.Y.2
Kasheva, T.N.3
Villa, A.E.P.4
-
58
-
-
0001645890
-
Estimation of Aqueous Solubility for a Diverse Set of Organic Compounds Based on Molecular Topology
-
J. Huuskonen, J. Chem. Inf. Comput. Sci., 40, 773 (2000). Estimation of Aqueous Solubility for a Diverse Set of Organic Compounds Based on Molecular Topology.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 773
-
-
Huuskonen, J.1
-
59
-
-
0032061266
-
Aqueous Solubility Prediction of Drugs Based on Molecular Topology and Neural Network Modelling
-
J. Huuskonen, M. Salo, and J. Taskinen, J. Chem. Inf. Comput. Sci., 38, 450 (1998). Aqueous Solubility Prediction of Drugs Based on Molecular Topology and Neural Network Modelling.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 450
-
-
Huuskonen, J.1
Salo, M.2
Taskinen, J.3
-
60
-
-
67149124418
-
-
Physical/Chemical Property database (PHYSPROP), 1994, Syracuse Research Corporation, SRC Environmental Science Center, Syracuse, New York. Available
-
Physical/Chemical Property database (PHYSPROP), 1994, Syracuse Research Corporation, SRC Environmental Science Center, Syracuse, New York. Available: www.syrres.com.
-
-
-
-
61
-
-
0034608316
-
Prediction of Drug Solubility from Monte Carlo Simulations
-
W. L. Jorgensen and E. M. Duffy, Bioorg. Med. Chem. Lett., 10, 1155 (2000). Prediction of Drug Solubility from Monte Carlo Simulations.
-
(2000)
Bioorg. Med. Chem. Lett.
, vol.10
, pp. 1155
-
-
Jorgensen, W.L.1
Duffy, E.M.2
-
62
-
-
23844489887
-
An Analytical, Variable Resolution, Complete Description of Static Molecules and Their Intermolecular Binding Properties
-
J.-H. Lin and T. Clark, J. Chem. Inf. Model., 45, 1010 (2005). An Analytical, Variable Resolution, Complete Description of Static Molecules and Their Intermolecular Binding Properties.
-
(2005)
J. Chem. Inf. Model
, vol.45
, pp. 1010
-
-
Lin, J.-H.1
Clark, T.2
-
63
-
-
67149110956
-
Shannon Entropy as a Local Surface Property
-
229th American Chemical Society National Meeting. Division of Computers in Chemistry, Abstract No. 267
-
T. Clark, 229th American Chemical Society National Meeting. Division of Computers in Chemistry, Abstract No. 267 (2005). Shannon Entropy as a Local Surface Property.
-
(2005)
-
-
Clark, T.1
|