Volume 44; Issue 5

Main
Journal of Chemical Information and Modeling
Volume 44; Issue 5

Journal of Chemical Information and Modeling

Volume 44; Issue 5

1

Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D): Evaluation of Performance

Bender, A., Mussa, H.Y., Glen, R.C., Reiling, S.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 267 KB

english, 2004

2

CoNTub: An Algorithm for Connecting Two Arbitrary Carbon Nanotubes

Melchor, S., Dobado, J.A.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 448 KB

english, 2004

3

Prediction of Noninteractive Mixture Toxicity of Organic Compounds Based on a Fuzzy Set Method

Mwense, M., Wang, X.Z., Buontempo, F.V., Horan, N., Young, A., Osborn, D.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 239 KB

english, 2004

4

Evaluation of Mutual Information and Genetic Programming for Feature Selection in QSAR

Venkatraman, V., Dalby, A.R., Yang, Z.R.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 59 KB

english, 2004

5

ADME Evaluation in Drug Discovery. 5. Correlation of Caco-2 Permeation with Simple Molecular Properties

Hou, T.J., Zhang, W., Xia, K., Qiao, X.B., Xu, X.J.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 329 KB

english, 2004

6

Validated QSAR Prediction of OH Tropospheric Degradation of VOCs: Splitting into Training-Test Sets and Consensus Modeling

Gramatica, P., Pilutti, P., Papa, E.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 158 KB

english, 2004

7

4D-Fingerprints, Universal QSAR and QSPR Descriptors

Senese, C.L., Duca, J., Pan, D., Hopfinger, A.J., Tseng, Y.J.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 146 KB

english, 2004

8

Oriented 2-Cell Embeddings of a Graph and Their Symmetry Classification: Generating Algorithms and Case Study of the Möbius-Kantor Graph

Lijnen, E., Ceulemans, A.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 275 KB

english, 2004

9

Personal Experience with Four Kinds of Chemical Structure Drawing Software: Review on ChemDraw, ChemWindow, ISIS/Draw, and ChemSketch

Li, Z., Wan, H., Shi, Y., Ouyang, P.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 139 KB

english, 2004

10

A Graphical Tool for the Prediction of Vicinal Proton-Proton 3JHH Coupling Constants

Navarro-Vazquez, A., Cobas, J.C., Sardina, F.J., Casanueva, J., Diez, E.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 148 KB

english, 2004

11

Cut-and-Unfold Approach to Fullerene Enumeration

Livshits, A.M., Lozovik, Yu.E.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 121 KB

english, 2004

12

Effect of Molecular Descriptor Feature Selection in Support Vector Machine Classification of Pharmacokinetic and Toxicological Properties of Chemical Agents

Xue, Y., Li, Z.R., Yap, C.W., Sun, L.Z., Chen, X., Chen, Y.Z.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 68 KB

english, 2004

13

A Comparative Study on Feature Selection Methods for Drug Discovery

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 89 KB

english, 2004

14

Random Walks and Chemical Graph Theory

Klein, D.J., Palacios, J.L., Randic, M., Trinajstic, N.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 71 KB

english, 2004

15

Comparison of 2D Similarity and 3D Superposition. Application to Searching a Conformational Drug Database

Thimm, M., Goede, A., Hougardy, S., Preissner, R.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 117 KB

english, 2004

16

Enhancing the Effectiveness of Virtual Screening by Fusing Nearest Neighbor Lists: A Comparison of Similarity Coefficients

Whittle, M., Gillet, V.J., Willett, P., Alex, A., Loesel, J.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 118 KB

english, 2004

17

Influenza Virus Neuraminidase Inhibitors: Generation and Comparison of Structure-Based and Common Feature Pharmacophore Hypotheses and Their Application in Virtual Screening

Steindl, T., Langer, T.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 549 KB

english, 2004

18

Enzyme Binding Selectivity Prediction: α-Thrombin vs Trypsin Inhibition

Mlinsek, G., Novic, M., Kotnik, M., Solmajer, T.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 411 KB

english, 2004

19

Assessment of the Oral Rat Chronic Lowest Observed Adverse Effect Level Model in TOPKAT, a QSAR Software Package for Toxicity Prediction

Venkatapathy, R., Moudgal, C.J., Bruce, R.M.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 79 KB

english, 2004

20

Manual Construction and Mathematics- and Computer-Aided Counting of Stereoisomers. The Example of Oligoinositols

Rucker, C., Gugisch, R., Kerber, A.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 360 KB

english, 2004

21

Analysis of Similarity/Dissimilarity of DNA Sequences Based on Nonoverlapping Triplets of Nucleotide Bases

Liao, B., Wang, T.-m.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 112 KB

english, 2004

22

Structure Elucidation from 2D NMR Spectra Using the StrucEluc Expert System: Detection and Removal of Contradictions in the Data

Molodtsov, S.G., Elyashberg, M.E., Blinov, K.A., Williams, A.J., Martirosian, E.E., Martin, G.E., Lefebvre, B.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 203 KB

english, 2004

23

PROSIT: Pseudo-Rotational Online Service and Interactive Tool, Applied to a Conformational Survey of Nucleosides and Nucleotides

Sun, G., Voigt, J.H., Filippov, I.V., Marquez, V.E., Nicklaus, M.C.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 496 KB

english, 2004

24

Resonance Energy in Graphite

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 95 KB

english, 2004

25

Defining Privileged Reagents Using Subsimilarity Comparison

Tounge, B.A., Reynolds, C.H.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 155 KB

english, 2004

26

Heuristic Extraction of Rules in Pruned Artificial Neural Networks Models Used for Quantifying Highly Overlapping Chromatographic Peaks

Hervas, C., Silva, M., Serrano, J.M., Orejuela, E.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 235 KB

english, 2004

27

Novel Receptor Surface Approach for 3D-QSAR: The Weighted Probe Interaction Energy Method

Chae, C.H., Yoo, S.-E., Shin, W.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 695 KB

english, 2004

28

Determination of Lithium Cation Basicity from Molecular Structure

Jover, J., Bosque, R., Sales, J.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 87 KB

english, 2004

29

Nonlinear Prediction of Quantitative Structure-Activity Relationships

Tino, P., Nabney, I.T., Williams, B.S., Losel, J., Sun, Y.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 76 KB

english, 2004

30

Some Basic Data Structures and Algorithms for Chemical Generic Programming

Zhang, W., Hou, T., Qiao, X., Xu, X.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 195 KB

english, 2004

31

Information Content in Organic Molecules: Quantification and Statistical Structure via Brownian Processing

Graham, D.J., Malarkey, C., Schulmerich, M.V.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 258 KB

english, 2004

32

Information Content in Organic Molecules: Reaction Pathway Analysis via Brownian Processing

Graham, D.J., Schulmerich, M.V.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 318 KB

english, 2004

33

QSAR Models for the Prediction of Binding Affinities to Human Serum Albumin Using the Heuristic Method and a Support Vector Machine

Xue, C.X., Zhang, R.S., Liu, H.X., Yao, X.J., Liu, M.C., Hu, Z.D., Fan, B.T.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 100 KB

english, 2004

34

Application of the PharmPrint Methodology to Two Protein Kinases

Deanda, F., Stewart, E.L.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 71 KB

english, 2004

35

Prediction of Homology Model Quality with Multivariate Regression

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 1.60 MB

english, 2004

36

Molecular Dynamics Simulation of the LOV2 Domain from Adiantum capillus-veneris

Neiss, C., Saalfrank, P.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 289 KB

english, 2004

37

The Merck Index 13.2 CD-ROM Edition from CambridgeSoft

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 136 KB

english, 2004

38

Partitioning of π-Electrons in Rings of Polycyclic Conjugated Hydrocarbons. 5. Nonalternant Compounds

Balaban, A.T., Randic, M.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 219 KB

english, 2004

39

Group-Theoretical Discussion on the E/Z-Nomenclature for Ethylene Derivatives. Discrimination between RS-Stereoisomeric Groups and Stereoisomeric Groups

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 221 KB

english, 2004

40

Evaluation and Prediction of Stereoisomerizations in Comprehensive Two-Dimensional Chromatography

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 184 KB

english, 2004

41

Insights into Phenylalanine Derivatives Recognition of VLA-4 Integrin: From a Pharmacophoric Study to 3D-QSAR and Molecular Docking Analyses

Macchiarulo, A., Costantino, G., Meniconi, M., Pleban, K., Ecker, G., Bellocchi, D., Pellicciari, R.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 509 KB

english, 2004

42

A Ligand-Based Molecular Modeling Study on Some Matrix Metalloproteinase-1 Inhibitors Using Several 3D QSAR Techniques

Tsai, K.-C., Lin, T.-H.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 814 KB

english, 2004