Volume 41; Issue 4

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Journal of Chemical Information and Modeling
Volume 41; Issue 4

Journal of Chemical Information and Modeling

Volume 41; Issue 4

1

A Novel PI Index and Its Applications to QSPR/QSAR Studies

Khadikar, P.V., Karmarkar, S., Agrawal, V.K.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 117 KB

english, 2001

2

QSPR Modeling for Solubility of Fullerene (C60) in Organic Solvents

Sivaraman, N., Srinivasan, T.G., Vasudeva Rao, P.R., Natarajan, R.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 62 KB

english, 2001

3

Can 3D Structural Parameters Be Predicted from 2D (Topological) Molecular Descriptors?

Estrada, E., Molina, E., Perdomo-Lopez, I.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 71 KB

english, 2001

4

3D QSAR Analyses of Novel Tyrosine Kinase Inhibitors Based on Pharmacophore Alignment

Zhu, L.L., Hou, T.J., Chen, L.R., Xu, X.J.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 243 KB

english, 2001

5

Topological Indices Based on Vertex, Distance, and Ring: On the Boiling Points of Paraffins and Cycloalkanes

Cao, C., Yuan, H.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 117 KB

english, 2001

6

A New Approach to Near-Infrared Spectral Data Analysis Using Independent Component Analysis

Chen, J., Wang, X.Z.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 253 KB

english, 2001

7

Exhaustive Generation of Organic Isomers. 6. Stereoisomers Having Isolated and Spiro Cycles and New Extended N_Tuples

Contreras, M.L., Alvarez, J., Riveros, M., Arias, G., Rozas, R.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 267 KB

english, 2001

8

QSAR for Boiling Points of "Small" Sulfides. Are the "High-Quality Structure-Property-Activity Regressions" the Real High Quality QSAR Models?

Zefirov, N.S., Palyulin, V.A.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 50 KB

english, 2001

9

Iterated Reaction Graphs: Simulating Complex Maillard Reaction Pathways

Patel, S., Rabone, J., Russell, S., Tissen, J., Klaffke, W.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 153 KB

english, 2001

10

A Temperature-Dependent Quantum Mechanical/Neural Net Model for Vapor Pressure

Chalk, A.J., Beck, B., Clark, T.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 123 KB

english, 2001

11

Helium 4 Dimer in Nanotubes

Vranjes, L., Antunovic, Z., Kilic, S.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 43 KB

english, 2001

12

Estimation of the Aqueous Solubility of Organic Molecules by the Group Contribution Approach J. Chem. Inf. Comput. Sci. 41, 439-455 (2001)

Klopman, G., Zhu, H.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 17 KB

english, 2001

13

Design and Development of Computer-Aided Chemical Systems: Virtual Labs for Teaching Chemical Experiments in Undergraduate and Graduate Courses

Luque Ruiz, I., LopezEspinosa, E., CerruelaGarcia, G., Gomez-Nieto, M.A.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 100 KB

english, 2001

14

Differential Shannon Entropy as a Sensitive Measure of Differences in Database Variability of Molecular Descriptors

Godden, J.W., Bajorath, J.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 113 KB

english, 2001

15

A Dissipative Exponentially-Fitted Method for the Numerical Solution of the Schrödinger Equation

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 87 KB

english, 2001

16

CAGE: Software for a Critical Analysis of 2H Spin-Lattice Relaxation in Liquid Crystals

Calucci, L., Geppi, M.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 132 KB

english, 2001

17

A Novel Formalism To Characterize the Degree of Unsaturation of Organic Molecules

Badertscher, M., Bischofberger, K., Munk, M.E., Pretsch, E.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 45 KB

english, 2001

18

Stochastic Generator of Chemical Structure. 3. Reaction Network Generation

Faulon, J.-L., Sault, A.G.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 237 KB

english, 2001

19

Use of Pruned Computational Neural Networks for Processing the Response of Oscillating Chemical Reactions with a View to Analyzing Nonlinear Multicomponent Mixtures

Hervas, C., Toledo, R., Silva, M.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 100 KB

english, 2001

20

ACD/I-Lab 4.5: An Internet Service Review

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 28 KB

english, 2001

21

Identification of Active Molecular Sites Using Quantum-Self-Similarity Measures

Amat, L., Besalu, E., Carbo-Dorca, R., Ponec, R.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 374 KB

english, 2001

22

SIRS-SS: A System for Simulating IR/Raman Spectra. 1. Substructure/Subspectrum Correlation

Yao, J., Fan, B., Doucet, J.-P., Panaye, A., Yuan, S., Li, J.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 109 KB

english, 2001

23

Monte Carlo Methods for Small Molecule High-Throughput Experimentation

Chen, L., Deem, M.W.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 77 KB

english, 2001

24

A Bibliometric Study on Chemical Information and Computer Sciences Focusing on Literature of JCICS

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 99 KB

english, 2001

25

Modeling Boiling Points of Cycloalkanes by Means of Iterated Line Graph Sequences

Tomovic, Z., Gutman, I.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 40 KB

english, 2001

26

Quest for Molecular Graphs with Maximal Energy: A Computer Experiment

Gutman, I., Vidovic, D.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 48 KB

english, 2001

27

Applying the Concept of Partially Ordered Sets on the Ranking of Near-Shore Sediments by a Battery of Tests

Bruggemann, R., Halfon, E., Welzl, G., Voigt, K., Steinberg, C.E.W.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 78 KB

english, 2001

28

A Linear Algorithm for the Hyper-Wiener Index of Chemical Trees

Aringhieri, R., Hansen, P., Malucelli, F.

Journal:

Journal of Chemical Information and Modeling

Year:

2001

Language:

english

File:

PDF, 70 KB

english, 2001