Volume 43; Issue 2

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Journal of Chemical Information and Modeling
Volume 43; Issue 2

Journal of Chemical Information and Modeling

Volume 43; Issue 2

1

Similarity Searching Using Reduced Graphs

Bradshaw, J., Gillet, V.J., Willett, P.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 162 KB

english, 2003

2

The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics

Steinbeck, C., Han, Y., Kuhn, S., Horlacher, O., Luttmann, E., Willighagen, E.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 195 KB

english, 2003

3

Pharmacophore Modeling as an Efficient Tool in the Discovery of Novel Noncompetitive AMPA Receptor Antagonists

Barreca, M.L., Gitto, R., Quartarone, S., De Luca, L., De Sarro, G., Chimirri, A.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 196 KB

english, 2003

4

Fast Calculation of Quantum Chemical Molecular Descriptors from the Electronegativity Equalization Method

Bultinck, P., Langenaeker, W., Carbo-Dorca, R., Tollenaere, J.P.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 58 KB

english, 2003

5

Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins

Schuffenhauer, A., Floersheim, P., Acklin, P., Jacoby, E.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 834 KB

english, 2003

6

Efficient Generation, Storage, and Manipulation of Fully Flexible Pharmacophore Multiplets and Their Use in 3-D Similarity Searching

Abrahamian, E., Fox, P.C., Narum, L., Christensen, I.T., Thogersen, H., Clark, R.D.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 483 KB

english, 2003

7

Prediction of Aquatic Toxicity: Use of Optimization of Correlation Weights of Local Graph Invariants

Toropov, A.A., Schultz, T.W.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 95 KB

english, 2003

8

Cheminformatics Analysis of Organic Substituents: Identification of the Most Common Substituents, Calculation of Substituent Properties, and Automatic Identification of Drug-like Bioisosteric Groups

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 437 KB

english, 2003

9

A New Approach of Evaluating Bond Dissociation Energy from Eigenvalue of Bonding Orbital-Connection Matrix for C-C and C-H Bonds in Alkane

Cao, C., Yuan, H.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 97 KB

english, 2003

10

Topological Indices Based on Vertex, Edge, Ring, and Distance: Application to Various Physicochemical Properties of Diverse Hydrocarbons

Yuan, H., Cao, C.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 505 KB

english, 2003

11

Tuning Neural and Fuzzy-Neural Networks for Toxicity Modeling

Mazzatorta, P., Benfenati, E., Neagu, C.-D., Gini, G.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 280 KB

english, 2003

12

Optimizing the Size and Configuration of Combinatorial Libraries

Wright, T., Gillet, V.J., Green, D.V.S., Pickett, S.D.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 375 KB

english, 2003

13

Active Learning with Support Vector Machines in the Drug Discovery Process

Warmuth, M.K., Liao, J., Ratsch, G., Mathieson, M., Putta, S., Lemmen, C.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 299 KB

english, 2003

14

Combination of Fingerprint-Based Similarity Coefficients Using Data Fusion

Salim, N., Holliday, J., Willett, P.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 143 KB

english, 2003

15

Evaluation of Similarity Measures for Searching the Dictionary of Natural Products Database

Whittle, M., Willett, P., Klaffke, W., van Noort, P.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 88 KB

english, 2003

16

Modeling Toxicity by Using Supervised Kohonen Neural Networks

Mazzatorta, P., Vracko, M., Jezierska, A., Benfenati, E.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 430 KB

english, 2003

17

The Geometric Structure of Deformed Nanotubes and the Topological Coordinates

Laszlo, I., Rassat, A.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 989 KB

english, 2003

18

Decision Forest: Combining the Predictions of Multiple Independent Decision Tree Models

Tong, W., Hong, H., Fang, H., Xie, Q., Perkins, R.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 98 KB

english, 2003

19

A QSPR Study of O-H Bond Dissociation Energy in Phenols

Bosque, R., Sales, J.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 55 KB

english, 2003

20

Assessing Model Fit by Cross-Validation

Hawkins, D.M., Basak, S.C., Mills, D.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 115 KB

english, 2003

21

A Chemical Class-Based Approach to Predictive Model Generation

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 134 KB

english, 2003

22

Version of Zones and Zigzag Structure in Icosahedral Fullerenes and Icosadeltahedra

Deza, M., Fowler, P.W., Shtogrin, M.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 154 KB

english, 2003

23

On A Four-Dimensional Representation of DNA Primary Sequences

Randic, M., Balaban, A.T.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 147 KB

english, 2003

24

Visualization and Substructure Retrieval Tools in the MOGADOC Database (Molecular Gasphase Documentation)

Vogt, J., Vogt, N., Kramer, R.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 125 KB

english, 2003

25

A Consensus Neural Network-Based Technique for Discriminating Soluble and Poorly Soluble Compounds

Manallack, D.T., Tehan, B.G., Gancia, E., Hudson, B.D., Ford, M.G., Livingstone, D.J., Whitley, D.C., Pitt, W.R.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 132 KB

english, 2003

26

Nanotubes: Number of Kekulé Structures and Aromaticity

Lukovits, I., Graovac, A., Kalman, E., Kaptay, G., Nagy, P., Nikolic, S., Sytchev, J., Trinajstic, N.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 184 KB

english, 2003

27

Correlation between the Glass Transition Temperatures and Repeating Unit Structure for High Molecular Weight Polymers

Cao, C., Lin, Y.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 87 KB

english, 2003

28

Further Development of Reduced Graphs for Identifying Bioactive Compounds

Barker, E.J., Gardiner, E.J., Gillet, V.J., Kitts, P., Morris, J.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 130 KB

english, 2003

29

Neighborhood Behavior of in Silico Structural Spaces with Respect to in Vitro Activity Spaces-A Novel Understanding of the Molecular Similarity Principle in the Context of Multiple Receptor Binding Profiles

Horvath, D., Jeandenans, C.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 157 KB

english, 2003

30

A Structure-Activity Study of Taxol, Taxotere, and Derivatives Using the Electronic Indices Methodology (EIM)

Braga, S.F., Galvao, D.S.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 106 KB

english, 2003

31

Neighborhood Behavior of in Silico Structural Spaces with Respect to In Vitro Activity Spaces-A Benchmark for Neighborhood Behavior Assessment of Different in Silico Similarity Metrics

Horvath, D., Jeandenans, C.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 153 KB

english, 2003

32

Sixth International Conference on Chemical Structures

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 6 KB

english, 2003

33

A QSAR Model of PAHs Carcinogenesis Based on Thermodynamic Stabilities of Biactive Sites

Zhou, Z., Dai, Q., Gu, T.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 159 KB

english, 2003

34

A Wavelet, Fourier, and PCA Data Analysis Pipeline: Application to Distinguishing Mixtures of Liquids

Kokuer, M., Murtagh, F., McMillan, N.D., Riedel, S., O'Rourke, B., Beverly, K., Augousti, A.T., Mason, J.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 267 KB

english, 2003

35

Validation of DAPPER for 3D QSAR: Conformational Search and Chirality Metric

Wildman, S.A., Crippen, G.M.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 110 KB

english, 2003

36

The Comparative Molecular Surface Analysis (CoMSA) with Modified Uniformative Variable Elimination-PLS (UVE-PLS) Method: Application to the Steroids Binding the Aromatase Enzyme

Polanski, J., Gieleciak, R.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 218 KB

english, 2003

37

Evaluation of an Experimental Chemistry Preprint Server

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 194 KB

english, 2003

38

CLIP: Similarity Searching of 3D Databases Using Clique Detection

Rhodes, N., Willett, P., Calvet, A., Dunbar, J.B., Humblet, C.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 70 KB

english, 2003

39

Comparison between Neural Networks (NN) and Principal Component Analysis (PCA): Structure Activity Relationships of 1,4-Dihydropyridine Calcium Channel Antagonists (Nifedipine Analogues)

Takahata, Y., Costa, M.C.A., Gaudio, A.C.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 41 KB

english, 2003

40

Calculation of Intersubstituent Similarity Using R-Group Descriptors

Holliday, J.D., Jelfs, S.P., Willett, P., Gedeck, P.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 172 KB

english, 2003

41

Quantum-Mechanical QSAR/QSPR Descriptors from Momentum-Space Wave Functions

McCoy, E.F., Sykes, M.J.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 250 KB

english, 2003

42

On the Possibility of Detecting Low Barrier Hydrogen Bonds with Kinetic Measurements

Dean, N.E., Miller, J.E., Halkides, C.J., Messina, M.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 77 KB

english, 2003

43

A Geodesic Framework for Analyzing Molecular Similarities

Agrafiotis, D.K., Xu, H.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 600 KB

english, 2003

44

Searching for Patterns of Amino Acids in 3D Protein Structures

Spriggs, R.V., Artymiuk, P.J., Willett, P.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 359 KB

english, 2003

45

Comparison of Ranking Methods for Virtual Screening in Lead-Discovery Programs

Wilton, D., Willett, P., Lawson, K., Mullier, G.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 105 KB

english, 2003

46

Prediction of Aqueous Solubility of Organic Compounds Based on a 3D Structure Representation

Yan, A., Gasteiger, J.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 144 KB

english, 2003

47

An Atlas of Forecasted Molecular Data. 1. Internuclear Separations of Main-Group and Transition-Metal Neutral Gas-Phase Diatomic Molecules in the Ground State

Hefferlin, Ray, Davis, W. Bradford, Ileto, Jason

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 68 KB

english, 2003