Volume 42; Issue 3

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Journal of Chemical Information and Modeling
Volume 42; Issue 3

Journal of Chemical Information and Modeling

Volume 42; Issue 3

1

Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors. 2. Application of the Novel 3D Molecular Descriptors to QSAR/QSPR Studies

Consonni, V., Todeschini, R., Pavan, M., Gramatica, P.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 87 KB

english, 2002

2

Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors. 1. Theory of the Novel 3D Molecular Descriptors

Consonni, V., Todeschini, R., Pavan, M.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 124 KB

english, 2002

3

A Marine Natural Product Database

Lei, J., Zhou, J.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 346 KB

english, 2002

4

Looking for Natural Patterns in Analytical Data. 2. Tracing Local Density with OPTICS

Daszykowski, M., Walczak, B., Massart, D.L.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 271 KB

english, 2002

5

Modeling Blood-Brain Barrier Partitioning Using the Electrotopological State

Rose, K., Hall, L.H., Kier, L.B.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 225 KB

english, 2002

6

On Molecular Polarizability. 4. Evaluation of the Ionization Potential for Alkanes and Alkenes with Polarizability

Cao, C., Yuan, H.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 49 KB

english, 2002

7

Generalized Topological Spaces in Evolutionary Theory and Combinatorial Chemistry

Stadler, B.M.R., Stadler, P.F.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 158 KB

english, 2002

8

Use of Graph Theory in Thermodynamics of Phase Equilibria

Turulski, J., Niedzielski, J.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 93 KB

english, 2002

9

A 3D Structure Database of Components from Chinese Traditional Medicinal Herbs

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

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 608 KB

english, 2002

10

Exploring the Limits of Graph Invariant- and Spectrum-Based Discrimination of (Sub)structures

Rucker, C., Rucker, G., Meringer, M.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 521 KB

english, 2002

11

Evaluation of a Novel Electronic Eigenvalue (EEVA) Molecular Descriptor for QSAR/QSPR Studies: Validation Using a Benchmark Steroid Data Set

Tuppurainen, K., Viisas, M., Laatikainen, R., Perakyla, M.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 90 KB

english, 2002

12

Information Sources on Post-Grant Actions to Pharmaceutical Patents

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 36 KB

english, 2002

13

On the Calculation of Henry's Law Constants of Chlorinated Benzenes in Water from Semiempirical Quantum Chemical Methods

Delgado, E.J., Alderete, J.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 48 KB

english, 2002

14

Effective Descriptions of Molecular Structures and the Quantitative Structure-Activity Relationship Studies

Xu, L., Yang, J.-A., Wu, Y.-P.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 49 KB

english, 2002

15

Predicting Bond Lengths in Planar Benzenoid Polycyclic Aromatic Hydrocarbons: A Chemometric Approach

Kiralj, R., Ferreira, M.M.C.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 225 KB

english, 2002

16

Chemistry Preprints

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 6 KB

english, 2002

17

Quantitative Prediction of Liquid Chromatography Retention of N-Benzylideneanilines Based on Quantum Chemical Parameters and Radial Basis Function Neural Network

Xiang, Y.H., Liu, M.C., Zhang, X.Y., Zhang, R.S., Hu, Z.D., Fan, B.T., Doucet, J.P., Panaye, A.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 57 KB

english, 2002

18

Data Quality Assurance for Thermophysical Property Databases-Applications to the TRC SOURCE Data System

Dong, Q., Yan, X., Wilhoit, R.C., Hong, X., Chirico, R.D., Diky, V.V., Frenkel, M.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 88 KB

english, 2002

19

Automatic Spectra Interpretation, Structure Generation, and Ranking

Fontana, P., Pretsch, E.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 59 KB

english, 2002

20

Combined MEDV-GA-MLR Method for QSAR of Three Panels of Steroids, Dipeptides, and COX-2 Inhibitors

Liu, S.-S., Yin, C.-S., Wang, L.-S.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 74 KB

english, 2002

21

Determination of Urinary Calcium-Oxalate Formation Risk with BONN-Risk-Index and EQUIL Applied to a Family

Laube, N., Labedzke, V., Hergarten, S., Hesse, A.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 73 KB

english, 2002

22

Traditional Chinese Medicine: A Brief Outline

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 76 KB

english, 2002

23

The Construction and Assessment of a Statistical Model for the Prediction of Protein Assay Data

Pittman, J., Sacks, J., Young, S.S.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 186 KB

english, 2002

24

A Cellular Automata Model of Water Structuring by a Chiral Solute

Testa, B., Kier, L.B., Cheng, C.-K.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 50 KB

english, 2002

25

DNA Solution of a Graph Coloring Problem

Liu, Y., Xu, J., Pan, L., Wang, S.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 64 KB

english, 2002

26

On the Belt and Moebius Isomers of the Coronene Molecule

Dobrowolski, J.Cz.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 342 KB

english, 2002

27

Differential Shannon Entropy Analysis Identifies Molecular Property Descriptors that Predict Aqueous Solubility of Synthetic Compounds with High Accuracy in Binary QSAR Calculations

Stahura, F.L., Godden, J.W., Bajorath, J.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 72 KB

english, 2002

28

Some Notes on 2-D Graphical Representation of DNA Sequence

Liu, Y., Guo, X., Xu, J., Pan, L., Wang, S.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 58 KB

english, 2002

29

Accurate Partitioning of Compounds Belonging to Diverse Activity Classes

Xue, L., Bajorath, J.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 70 KB

english, 2002

30

The Chemistry Preprint Server: An Experiment in Scientific Communication

Weeks, J.R., Kuras, J., Town, W.G., Vickery, B.A.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 16 KB

english, 2002

31

Molecular Basis of Linear Free Energy Relationships. The Nature of Inductive Effect in Aliphatic Series

Ponec, R., Girones, X., Carbo-Dorca, R.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 67 KB

english, 2002

32

Transition State Structure and Energetics of the N2O + X (X = Cl,Br) Reactions

Lesar, A., Hodoscek, M.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 58 KB

english, 2002

33

Basic Charge Clusters and Predictions of Membrane Protein Topology

Juretic, D., Zoranic, L., Zucic, D.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 116 KB

english, 2002

34

The Models of Proton Assisted and the Unassisted Formation of CGC Base Triplets

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 42 KB

english, 2002

35

On the Number of Benzenoid Hydrocarbons

Voge, M., Guttmann, A.J., Jensen, I.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 156 KB

english, 2002

36

Neural Network Studies. 4. Introduction to Associative Neural Networks

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 292 KB

english, 2002

37

A Fuzzy ARTMAP Based Quantitative Structure-Property Relationship (QSPR) for Predicting Aqueous Solubility of Organic Compounds J. Chem. Inf. Comput. Sci. 41, 1177-1207 (2001)

Yaffe, D., Cohen, Y., Espinosa, G., Arenas, A., Giralt, F.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 13 KB

english, 2002

38

Autocorrelation Method Adapted To Generate New Atomic Environments: Application for the Prediction of 13-C Chemical Shifts of Alkanes

Nohair, M., Zakarya, D., Berrada, A.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 57 KB

english, 2002

39

Three Methods for Calculation of the Hyper-Wiener Index of Molecular Graphs

Cash, G., Klavzar, S., Petkovsek, M.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 61 KB

english, 2002

40

SLIPPER-2001 - Software for Predicting Molecular Properties on the Basis of Physicochemical Descriptors and Structural Similarity

Raevsky, O.A., Trepalin, S.V., Trepalina, H.P., Gerasimenko, V.A., Raevskaja, O.E.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 225 KB

english, 2002

41

Recent Advances in PC-Linux Systems for Electronic Structure Computations by Optimized Compilers and Numerical Libraries

Yu, J.-S.K., Yu, C.-H.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 59 KB

english, 2002