Volume 42; Issue 4

Main
Journal of Chemical Information and Modeling
Volume 42; Issue 4

Journal of Chemical Information and Modeling

Volume 42; Issue 4

1

Novel Methods for the Prediction of logP, pKa, and logD

Xing, L., Glen, R.C.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 223 KB

english, 2002

2

A Method for Correlations Analysis of Coordinates: Applications for Molecular Conformations

Chema, D., Becker, O.M.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 394 KB

english, 2002

3

Structure-Based Classification of Antibacterial Activity

Cronin, M.T.D., Aptula, A.O., Dearden, J.C., Duffy, J.C., Netzeva, T.I., Patel, H., Rowe, P.H., Schultz, T.W., Worth, A.P., Voutzoulidis, K., Schuurmann, G.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 58 KB

english, 2002

4

Chemical Information Based Scaling of Molecular Descriptors: A Universal Chemical Scale for Library Design and Analysis

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

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 60 KB

english, 2002

5

Comparative Molecular Field Analysis (CoMFA) of Anionic Azo Dye-Fiber Affinities I: Gas-Phase Molecular Orbital Descriptors

Funar-Timofei, S., Schuurmann, G.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 134 KB

english, 2002

6

The Interrelation of Physicochemical Parameters and Topological Descriptors for a Series of β-Blocking Agents

Quigley, J.M., Naughton, S.M.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 79 KB

english, 2002

7

Enthalpy of the Gas-Phase CO2 + Mg Reaction from ab Initio Total Energies

Lesar, A., Prebil, S., Hodoscek, M.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 45 KB

english, 2002

8

Median Partitioning: A Novel Method for the Selection of Representative Subsets from Large Compound Pools

Godden, J.W., Xue, L., Kitchen, D.B., Stahura, F.L., Schermerhorn, E.J., Bajorath, J.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 148 KB

english, 2002

9

Modeling Large Macromolecular Structures Using Promolecular Densities

Girones, X., Amat, L., Carbo-Dorca, R.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 188 KB

english, 2002

10

Improving the Predicting Power of Partial Order Based QSARs through Linear Extensions

Carlsen, L., Lerche, D.B., Sorensen, P.B.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 68 KB

english, 2002

11

Molecular Design Based on 3D-Pharmacophore. Application to 5-HT4 Receptor

Bureau, R., Daveu, C., Lemaitre, S., Dauphin, F., Landelle, H., Lancelot, J.-C., Rault, S.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 153 KB

english, 2002

12

MTD-PLS: A PLS-Based Variant of the MTD Method. 2. Mapping Ligand-Receptor Interactions. Enzymatic Acetic Acid Esters Hydrolysis

Kurunczi, L., Olah, M., Oprea, T.I., Bologa, C., Simon, Z.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 57 KB

english, 2002

13

Graphic Representation of Configuration in Two-Dimensional Space. Current Conventions, Clarifications, and Proposed Extensions1,2

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 197 KB

english, 2002

14

Prediction of Ultraviolet Spectral Absorbance Using Quantitative Structure-Property Relationships

Fitch, W.L., McGregor, M., Katritzky, A.R., Lomaka, A., Petrukhin, R., Karelson, M.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 128 KB

english, 2002

15

On the Use of Neural Network Ensembles in QSAR and QSPR

Agrafiotis, D.K., Cedeno, W., Lobanov, V.S.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 69 KB

english, 2002

16

An Ontology for Pharmaceutical Ligands and Its Application for in Silico Screening and Library Design

Schuffenhauer, A., Zimmermann, J., Stoop, R., van der Vyver, J.-J., Lecchini, S., Jacoby, E.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 376 KB

english, 2002

17

Genetic Algorithm Guided Selection: Variable Selection and Subset Selection

Cho, S.J., Hermsmeier, M.A.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 157 KB

english, 2002

18

Assessment of the Macrocyclic Effect for the Complexation of Crown-Ethers with Alkali Cations Using the Substructural Molecular Fragments Method

Varnek, A., Wipff, G., Solov'ev, V.P., Solotnov, A.F.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 302 KB

english, 2002

19

Novel ZE-Isomerism Descriptors Derived from Molecular Topology and Their Application to QSAR Analysis

Golbraikh, A., Bonchev, D., Tropsha, A.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 234 KB

english, 2002

20

On the Parametrization of the Toxicity of Organic Chemicals to Tetrahymena pyriformis. The Problem of Establishing a Uniform Activity

Mekapati, S.B., Hansch, C.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 40 KB

english, 2002

21

Using Molecular Equivalence Numbers To Visually Explore Structural Features that Distinguish Chemical Libraries

Xu, Y.-J., Johnson, M.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 230 KB

english, 2002

22

Novel Atomic-Level-Based AI Topological Descriptors: Application to QSPR/QSAR Modeling

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 87 KB

english, 2002

23

Cassette Dosing Approach and Quantitative Structure-Pharmacokinetic Relationship Study of Antifungal N-Myristoyltransferase Inhibitors

Hasegawa, K., Shindoh, H., Shiratori, Y., Ohtsuka, T., Aoki, Y., Ichihara, S., Horii, I., Shimma, N.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 107 KB

english, 2002