Volume 48; Issue 4

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Journal of Chemical Information and Modeling
Volume 48; Issue 4

Journal of Chemical Information and Modeling

Volume 48; Issue 4

1

Docking Ligands into Flexible and Solvated Macromolecules. 2. Development and Application of Fitted 1.5 to the Virtual Screening of Potential HCV Polymerase Inhibitors

Corbeil, Christopher R., Englebienne, Pablo, Yannopoulos, Constantin G., Chan, Laval, Das, Sanjoy K., Bilimoria, Darius, L’Heureux, Lucille, Moitessier, Nicolas

Journal:

Journal of Chemical Information and Modeling

Year:

2008

Language:

english

File:

PDF, 551 KB

english, 2008

2

Structural Basis for Selective Inhibition of Trypanosomatid Glyceraldehyde-3-Phosphate Dehydrogenase: Molecular Docking and 3D QSAR Studies

Guido, Rafael V. C., Oliva, Glaucius, Montanari, Carlos A., Andricopulo, Adriano D.

Journal:

Journal of Chemical Information and Modeling

Year:

2008

Language:

english

File:

PDF, 2.76 MB

english, 2008

3

A Probabilistic Approach to Classifying Metabolic Stability

Schwaighofer, Anton, Schroeter, Timon, Mika, Sebastian, Hansen, Katja, ter Laak, Antonius, Lienau, Philip, Reichel, Andreas, Heinrich, Nikolaus, Müller, Klaus-Robert

Journal:

Journal of Chemical Information and Modeling

Year:

2008

Language:

english

File:

PDF, 402 KB

english, 2008

4

Structure-Based Discovery of Novel Non-nucleosidic DNA Alkyltransferase Inhibitors: Virtual Screening and in Vitro and in Vivo Activities

Ruiz, Federico M., Gil-Redondo, Rubén, Morreale, Antonio, Ortiz, Ángel R., Fábrega, Carmen, Bravo, Jerónimo

Journal:

Journal of Chemical Information and Modeling

Year:

2008

Language:

english

File:

PDF, 1.30 MB

english, 2008

5

Support-Vector-Machine-Based Ranking Significantly Improves the Effectiveness of Similarity Searching Using 2D Fingerprints and Multiple Reference Compounds

Geppert, Hanna, Horváth, Tamás, Gärtner, Thomas, Wrobel, Stefan, Bajorath, Jürgen

Journal:

Journal of Chemical Information and Modeling

Year:

2008

Language:

english

File:

PDF, 149 KB

english, 2008

6

Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis

Zhu, Hao, Tropsha, Alexander, Fourches, Denis, Varnek, Alexandre, Papa, Ester, Gramatica, Paola, Öberg, Tomas, Dao, Phuong, Cherkasov, Artem, Tetko, Igor V.

Journal:

Journal of Chemical Information and Modeling

Year:

2008

Language:

english

File:

PDF, 529 KB

english, 2008

7

Novel Approach to Structure-Based Pharmacophore Search Using Computational Geometry and Shape Matching Techniques

Ebalunode, Jerry Osagie, Ouyang, Zheng, Liang, Jie, Zheng, Weifan

Journal:

Journal of Chemical Information and Modeling

Year:

2008

Language:

english

File:

PDF, 822 KB

english, 2008

8

Effect of Cobratoxin Binding on the Normal Mode Vibration within Acetylcholine Binding Protein

Bertaccini, Edward J., Lindahl, Erik, Sixma, Titia, Trudell, James R.

Journal:

Journal of Chemical Information and Modeling

Year:

2008

Language:

english

File:

PDF, 1.92 MB

english, 2008

9

Flexophore, a New Versatile 3D Pharmacophore Descriptor That Considers Molecular Flexibility

von Korff, Modest, Freyss, Joel, Sander, Thomas

Journal:

Journal of Chemical Information and Modeling

Year:

2008

Language:

english

File:

PDF, 3.12 MB

english, 2008

10

Virtual Screening System for Finding Structurally Diverse Hits by Active Learning

Fujiwara, Yukiko, Yamashita, Yoshiko, Osoda, Tsutomu, Asogawa, Minoru, Fukushima, Chiaki, Asao, Masaaki, Shimadzu, Hideshi, Nakao, Kazuya, Shimizu, Ryo

Journal:

Journal of Chemical Information and Modeling

Year:

2008

Language:

english

File:

PDF, 986 KB

english, 2008

11

AutoShim: Empirically Corrected Scoring Functions for Quantitative Docking with a Crystal Structure and IC 50 Training Data

Martin, Eric J., Sullivan, David C.

Journal:

Journal of Chemical Information and Modeling

Year:

2008

Language:

english

File:

PDF, 823 KB

english, 2008

12

Exploiting Structure–Activity Relationships in Docking

Sullivan, David C., Martin, Eric J.

Journal:

Journal of Chemical Information and Modeling

Year:

2008

Language:

english

File:

PDF, 1.19 MB

english, 2008

13

Quantifying the Relationships among Drug Classes

Hert, Jérôme, Keiser, Michael J., Irwin, John J., Oprea, Tudor I., Shoichet, Brian K.

Journal:

Journal of Chemical Information and Modeling

Year:

2008

Language:

english

File:

PDF, 1.28 MB

english, 2008

14

Hydra: A Self Regenerating High Performance Computing Grid for Drug Discovery

Bullard, Drew, Gobbi, Alberto, Lardy, Matthew A., Perkins, Charles, Little, Zach

Journal:

Journal of Chemical Information and Modeling

Year:

2008

Language:

english

File:

PDF, 897 KB

english, 2008

15

Surrogate AutoShim: Predocking into a Universal Ensemble Kinase Receptor for Three Dimensional Activity Prediction, Very Quickly, without a Crystal Structure

Martin, Eric J., Sullivan, David C.

Journal:

Journal of Chemical Information and Modeling

Year:

2008

Language:

english

File:

PDF, 459 KB

english, 2008

16

A Comparison of Field-Based Similarity Searching Methods: CatShape, FBSS, and ROCS

Moffat, Kirstin, Gillet, Valerie J., Whittle, Martin, Bravi, Gianpaolo, Leach, Andrew R.

Journal:

Journal of Chemical Information and Modeling

Year:

2008

Language:

english

File:

PDF, 2.34 MB

english, 2008

17

Mechanisms for the Deamination Reaction of Cytosine with H 2 O/OH − and 2H 2 O/OH − : A Computational Study

Almatarneh, Mansour H., Flinn, Christopher G., Poirier, Raymond A.

Journal:

Journal of Chemical Information and Modeling

Year:

2008

Language:

english

File:

PDF, 1.85 MB

english, 2008

18

Enhancement of Ordinal CoMFA by Ridge Logistic Partial Least Squares

Ohgaru, Takanori, Shimizu, Ryo, Okamoto, Kosuke, Kawashita, Norihito, Kawase, Masaya, Shirakuni, Yuko, Nishikiori, Rika, Takagi, Tatsuya

Journal:

Journal of Chemical Information and Modeling

Year:

2008

Language:

english

File:

PDF, 718 KB

english, 2008

19

Structure-Based Virtual Screening with Supervised Consensus Scoring: Evaluation of Pose Prediction and Enrichment Factors

Teramoto, Reiji, Fukunishi, Hiroaki

Journal:

Journal of Chemical Information and Modeling

Year:

2008

Language:

english

File:

PDF, 999 KB

english, 2008

20

Impact of Benchmark Data Set Topology on the Validation of Virtual Screening Methods: Exploration and Quantification by Spatial Statistics

Rohrer, Sebastian G., Baumann, Knut

Journal:

Journal of Chemical Information and Modeling

Year:

2008

Language:

english

File:

PDF, 2.35 MB

english, 2008

21

Generation of New Synthetic Scaffolds Using Framework Libraries Selected and Refined via Medicinal Chemist Synthetic Expertise

Webb, Thomas R., Venegas, Ruben E., Wang, Jian, Deschenes, Alain

Journal:

Journal of Chemical Information and Modeling

Year:

2008

Language:

english

File:

PDF, 575 KB

english, 2008

22

Indirect Similarity Based Methods for Effective Scaffold-Hopping in Chemical Compounds

Wale, Nikil, Watson, Ian A., Karypis, George

Journal:

Journal of Chemical Information and Modeling

Year:

2008

Language:

english

File:

PDF, 993 KB

english, 2008

23

Distributed Chemical Computing Using ChemStar: An Open Source Java Remote Method Invocation Architecture Applied to Large Scale Molecular Data from PubChem

Karthikeyan, M., Krishnan, S., Pandey, Anil Kumar, Bender, Andreas, Tropsha, Alexander

Journal:

Journal of Chemical Information and Modeling

Year:

2008

Language:

english

File:

PDF, 1011 KB

english, 2008