Volume 45; Issue 5

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Journal of Chemical Information and Modeling
Volume 45; Issue 5

Journal of Chemical Information and Modeling

Volume 45; Issue 5

1

Novel Characterization of Proteomics Maps by Sequential Neighborhoods of Protein Spots

Randić, Milan, Novič, Marjana, Vračko, Marjan

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 119 KB

english, 2005

2

A Discussion of Measures of Enrichment in Virtual Screening: Comparing the Information Content of Descriptors with Increasing Levels of Sophistication

Bender, Andreas, Glen, Robert C.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 231 KB

english, 2005

3

SPRESIweb 2.1, a Selective Chemical Synthesis and Reaction Database

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 214 KB

english, 2005

4

Effect of Selection of Molecular Descriptors on the Prediction of Blood−Brain Barrier Penetrating and Nonpenetrating Agents by Statistical Learning Methods

Li, Hu, Yap, Chun Wei, Ung, Choong Yong, Xue, Ying, Cao, Zhi Wei, Chen, Yu Zong

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 80 KB

english, 2005

5

Clustering Chemical Databases Using Adaptable Projection Cells and MCS Similarity Values

Luque Ruiz, Irene, Cerruela García, Gonzalo, Gómez-Nieto, Miguel Ángel

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 700 KB

english, 2005

6

Use of Surface Charges from DFT Calculations To Predict Intestinal Absorption

Jones, Ron, Connolly, Paul C., Klamt, Andreas, Diedenhofen, Michael

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 118 KB

english, 2005

7

Virtual Screening and Scaffold Hopping Based on GRID Molecular Interaction Fields

Ahlström, Marie M., Ridderström, Marianne, Luthman, Kristina, Zamora, Ismael

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 367 KB

english, 2005

8

In Silico Prediction of Peptide Binding Affinity to Class I Mouse Major Histocompatibility Complexes: A Comparative Molecular Similarity Index Analysis (CoMSIA) Study

Hattotuwagama, Channa K., Doytchinova, Irini A., Flower, Darren R.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 629 KB

english, 2005

9

Virtual Screen for Ligands of Orphan G Protein-Coupled Receptors

Bock, Joel R., Gough, David A.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 98 KB

english, 2005

10

Correct Bond Order Assignment in a Molecular Framework Using Integer Linear Programming with Application to Molecules Where Only Non-Hydrogen Atom Coordinates Are Available

Froeyen, Matheus, Herdewijn, Piet

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 138 KB

english, 2005

11

Adobe Acrobat 7.0 − Classroom in a Book By the Adobe Creative Team, Peachpit Press, Berkeley, CA. 2005. 584 pp & CD-ROM. ISBN: 0-321-29400-9. Softcover. $45. Adobe Acrobat 7 in the Office . By Donna L. Baker, Peachpit Press, Berkeley, CA. 2005. 424 pp. ISBN 0-321-32182-0. Softcover. $35.

Heller, Stephen R.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 20 KB

english, 2005

12

Reagent Selector: Using Synthon Analysis to Visualize Reagent Properties and Assist in Combinatorial Library Design

Mosley, Ralph T., Culberson, J. Christopher, Kraker, Bryan, Feuston, Bradley P., Sheridan, Robert P., Conway, John F., Forbes, Joseph K., Chakravorty, Subhas J., Kearsley, Simon K.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 503 KB

english, 2005

13

POEM: Parameter Optimization Using Ensemble Methods: Application to Target Specific Scoring Functions

Antes, Iris, Merkwirth, Christian, Lengauer, Thomas

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 345 KB

english, 2005

14

Chemistry Software Package ChemOffice Ultra 2005

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 437 KB

english, 2005

15

Probing the Structural and Electronic Factors Affecting the Adsorption and Reactivity of Alkenes in Acidic Zeolites Using DFT Calculations and Multivariate Statistical Methods

Tantanak, Duangkamol, Limtrakul, Jumras, Gleeson, Matthew Paul

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 211 KB

english, 2005

16

Automatic Generation of Complementary Descriptors with Molecular Graph Networks

Merkwirth, Christian, Lengauer, Thomas

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 209 KB

english, 2005

17

Independent Component Analysis Yields Chemically Interpretable Latent Variables in Multivariate Regression

Gustafsson, Mats G.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 248 KB

english, 2005

18

Structure-Based Approaches to Improve Selectivity: CDK2−GSK3β Binding Site Analysis

Vulpetti, Anna, Crivori, Patrizia, Cameron, Alexander, Bertrand, Jay, Brasca, Maria Gabriella, D'Alessio, Roberto, Pevarello, Paolo

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 439 KB

english, 2005

19

Software Review: ChemOffice 2005 Pro by CambridgeSoft

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 16 KB

english, 2005

20

Information Content in Organic Molecules: Aggregation States and Solvent Effects

Graham, Daniel J.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 232 KB

english, 2005

21

An Automated System for the Analysis of G Protein-Coupled Receptor Transmembrane Binding Pockets: Alignment, Receptor-Based Pharmacophores, and Their Application

Kratochwil, Nicole A., Malherbe, Pari, Lindemann, Lothar, Ebeling, Martin, Hoener, Marius C., Mühlemann, Andreas, Porter, Richard H. P., Stahl, Martin, Gerber, Paul R.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 442 KB

english, 2005

22

An Automated Method for Exploring Targeted Substructural Diversity within Sets of Chemical Structures

Raymond, John W., Kibbey, Christopher E.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 242 KB

english, 2005

23

Statistically Validated QSARs, Based on Theoretical Descriptors, for Modeling Aquatic Toxicity of Organic Chemicals in Pimephales p romelas (Fathead Minnow)

Papa, Ester, Villa, Fulvio, Gramatica, Paola

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 113 KB

english, 2005

24

QSAR Analyses of 3-(4-Benzylpiperidin-1-yl)- N -phenylpropylamine Derivatives as Potent CCR5 Antagonists

Roy, Kunal, Leonard, J. Thomas

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 797 KB

english, 2005

25

Predictive Flip Regression: A Technique for QSAR of Derivatives of Symmetric Molecules

Clare, Brian W., Supuran, Claudiu T.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 143 KB

english, 2005

26

Superstructure Searching Algorithm for Generic Reaction Retrieval

Zhu, Qian, Yao,, Yuan,, Li, Feng, Chen,, Cai, Wei, Liao, Quan

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 248 KB

english, 2005

27

Diagnostic Pattern Recognition on Gene-Expression Profile Data by Using One-Class Classification

Xu, Yun, Brereton, Richard G.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 319 KB

english, 2005

28

Rapid Evaluation of Synthetic and Molecular Complexity for in Silico Chemistry

Allu, Tharun Kumar, Oprea, Tudor I.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 177 KB

english, 2005

29

Literature-Based Generation of Hypotheses on Chemical Composition Using Database Co-occurrence of Chemical Compounds

Milman, Boris L.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 139 KB

english, 2005

30

Final Cut Pro HD Hands-on Training By Larry Jordan, Peachpit Press, Berkeley, CA. 2004. 528 pp & CD-ROM. ISBN 0-321-29399-1. Softcover. $44.99.

Heller, Stephen R.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 20 KB

english, 2005

31

Probing Fragment Complementation by Rigid-Body Docking: in Silico Reconstitution of Calbindin D9k

Dell'Orco, Daniele, Seeber, Michele, De Benedetti, Pier Giuseppe, Fanelli, Francesca

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 280 KB

english, 2005

32

MTD−PLS: A PLS Variant of the Minimal Topologic Difference Method. III. Mapping Interactions between Estradiol Derivatives and the Alpha Estrogenic Receptor

Kurunczi, Ludovic, Seclaman, Edward, Oprea, Tudor I., Crisan, Luminita, Simon, Zeno

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 197 KB

english, 2005

33

Prediction of T-Cell Epitopes Using Biosupport Vector Machines

Yang, Zheng Rong, Johnson, Felicia Charles

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 108 KB

english, 2005

34

Modeling Robust QSAR. 1. Coding Molecules in 3D-QSAR from a Point to Surface Sectors and Molecular Volumes

Gieleciak, Rafal, Magdziarz, Tomasz, Bak, Andrzej, Polanski, Jaroslaw

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 627 KB

english, 2005

35

Photoshop Elements 3 − Down & Dirty Tricks By Scott Kelby. Peachpit Press, Berkeley, CA. 2004. 304 pp. ISBN 0-321-27835-6. Softcover. $34.99.

Heller, Stephen R.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 20 KB

english, 2005

36

Modeling Ligand−Receptor Interaction for Some MHC Class II HLA-DR4 Peptide Mimetic Inhibitors Using Several Molecular Docking and 3D QSAR Techniques

Wei, Hsin-Yuan, Tsai, Keng-Chang, Lin, Thy-Hou

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 908 KB

english, 2005

37

InfVis − Platform-Independent Visual Data Mining of Multidimensional Chemical Data Sets

Oellien, Frank, Ihlenfeldt, Wolf-Dietrich, Gasteiger, Johann

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 553 KB

english, 2005

38

A New Unifying Biparametric Nomenclature that Spans All of Chemistry: The Science of Incorporating Daily over 2,000 New Names to a Base of over 42 Million Compounds while Still Maintaining Order By Seymour B. Elk. Elsevier: Amsterdam and Boston. 2004. Xi + 303 pp. ISBN 0-444-51685-9. Hardcover $125.

Buntrock, Robert E.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 20 KB

english, 2005

39

COSMO f rag : A Novel Tool for High-Throughput ADME Property Prediction and Similarity Screening Based on Quantum Chemistry

Hornig, Martin, Klamt, Andreas

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 293 KB

english, 2005

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