Volume 45; Issue 4

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Journal of Chemical Information and Modeling
Volume 45; Issue 4

Journal of Chemical Information and Modeling

Volume 45; Issue 4

1

A Stepwise Approach for Defining the Applicability Domain of SAR and QSAR Models

Dimitrov, Sabcho, Dimitrova, Gergana, Pavlov, Todor, Dimitrova, Nadezhda, Patlewicz, Grace, Niemela, Jay, Mekenyan, Ovanes

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 373 KB

english, 2005

2

Stability Studies of Transition-Metal Linkage Isomers Using Quantum Mechanical Methods. Groups 11 and 12 Transition Metals

Buda, Corneliu, Kazi, Abul B., Dinescu, Adriana, Cundari, Thomas R.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 133 KB

english, 2005

3

Consensus Scoring Criteria for Improving Enrichment in Virtual Screening

Yang, Jinn-Moon, Chen, Yen-Fu, Shen, Tsai-Wei, Kristal, Bruce S., Hsu, D. Frank

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 303 KB

english, 2005

4

A Hierarchical Clustering Approach for Large Compound Libraries

Böcker, Alexander, Derksen, Swetlana, Schmidt, Elena, Teckentrup, Andreas, Schneider, Gisbert

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 165 KB

english, 2005

5

Retrospective Docking Study of PDE4B Ligands and an Analysis of the Behavior of Selected Scoring Functions

Mpamhanga, Chidochangu P., Chen, Beining, McLay, Iain M., Ormsby, Daniel L., Lindvall, Mika K.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 569 KB

english, 2005

6

Improved FlexX Docking Using FlexS-Determined Base Fragment Placement

Cross, Simon S. J.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 451 KB

english, 2005

7

Ligand-Based Virtual Screening and in Silico Design of New Antimalarial Compounds Using Nonstochastic and Stochastic Total and Atom-Type Quadratic Maps

Marrero-Ponce, Yovani, Iyarreta-Veitía, Maité, Montero-Torres, Alina, Romero-Zaldivar, Carlos, Brandt, Carlos A., Ávila, Priscilla E., Kirchgatter, Karin, Machado, Yanetsy

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 254 KB

english, 2005

8

Interpreting Computational Neural Network Quantitative Structure−Activity Relationship Models: A Detailed Interpretation of the Weights and Biases

Guha, Rajarshi, Stanton, David T., Jurs, Peter C.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 158 KB

english, 2005

9

Genetic Programming for the Induction of Decision Trees to Model Ecotoxicity Data

Buontempo, Frances V., Wang, Xue Zhong, Mwense, Mulaisho, Horan, Nigel, Young, Anita, Osborn, Daniel

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 209 KB

english, 2005

10

Prediction of Cytochrome P450 3A4, 2D6, and 2C9 Inhibitors and Substrates by Using Support Vector Machines

Yap, C. W., Chen, Y. Z.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 126 KB

english, 2005

11

Model Carbyne vs Ideal and DNA Catenanes

Dobrowolski, Jan Cz., Mazurek, Aleksander P.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 176 KB

english, 2005

12

A Virtual Screening Approach for Thymidine Monophosphate Kinase Inhibitors as Antitubercular Agents Based on Docking and Pharmacophore Models

Gopalakrishnan, B., Aparna, V., Jeevan, J., Ravi, M., Desiraju, G. R.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 542 KB

english, 2005

13

Molecular Modeling Studies Focused on 5-HT 7 versus 5-HT 1A Selectivity. Discovery of Novel Phenylpyrrole Derivatives with High Affinity for 5-HT 7 Receptors

Lepailleur, Alban, Bureau, Ronan, Paillet-Loilier, Magalie, Fabis, Frédéric, Saettel, Nicolas, Lemaître, Stéphane, Dauphin, François, Lesnard, Aurélien, Lancelot, Jean-Charles, Rault, Sylvain

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 336 KB

english, 2005

14

Nanoporous Carbon Allotropes by Septupling Map Operations

Diudea, Mircea V.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 983 KB

english, 2005

15

Quantum Mechanical Structure−Activity Relationship Analyses for Skin Sensitization

Miller, Matthew D., Yourtee, David M., Glaros, Alan G., Chappelow, Cecil C., Eick, J. David, Holder, Andrew J.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 100 KB

english, 2005

16

ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept

Frenkel, Michael, Chirico, Robert D., Diky, Vladimir, Yan, Xinjian, Dong, Qian, Muzny, Chris

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 554 KB

english, 2005

17

Application of the Random Forest Method in Studies of Local Lymph Node Assay Based Skin Sensitization Data

Li, Shengqiao, Fedorowicz, Adam, Singh, Harshinder, Soderholm, Sidney C.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 200 KB

english, 2005

18

Modified Ant Colony Optimization Algorithm for Variable Selection in QSAR Modeling: QSAR Studies of Cyclooxygenase Inhibitors

Shen, Qi, Jiang, Jian-Hui, Tao, Jing-chao, Shen, Guo-li, Yu, Ru-Qin

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 54 KB

english, 2005

19

A New Rapid and Effective Chemistry Space Filter in Recognizing a Druglike Database

Zheng, Suxin, Luo, Xiaomin, Chen, Gang, Zhu, Weiliang, Shen, Jianhua, Chen, Kaixian, Jiang, Hualiang

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 269 KB

english, 2005

20

Prediction of UV and ESI−MS Signal Intensities

Mauser, Harald, Roche, Olivier, Stahl, Martin, Müller, Stephan

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 244 KB

english, 2005

21

An Analytical, Variable Resolution, Complete Description of Static Molecules and Their Intermolecular Binding Properties

Lin, Jr-Hung, Clark, Timothy

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 450 KB

english, 2005

22

Predicting the Phosphorylation Sites Using Hidden Markov Models and Machine Learning Methods

Senawongse, Pasak, Dalby, Andrew R., Yang, Zheng Rong

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 243 KB

english, 2005

23

A General Treatment of Solubility. 3. Principal Component Analysis (PCA) of the Solubilities of Diverse Solutes in Diverse Solvents

Katritzky, Alan R., Tulp, Indrek, Fara, Dan C., Lauria, Antonino, Maran, Uko, Acree, William E.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 174 KB

english, 2005

24

Improving the Quantification of Highly Overlapping Chromatographic Peaks by Using Product Unit Neural Networks Modeled by an Evolutionary Algorithm

Hervás, César, Martínez, Alfonso Carlos, Silva, Manuel, Serrano, Juan Manuel

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 205 KB

english, 2005

25

Graph Kernels for Molecular Structure−Activity Relationship Analysis with Support Vector Machines

Mahé, Pierre, Ueda, Nobuhisa, Akutsu, Tatsuya, Perret, Jean-Luc, Vert, Jean-Philippe

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 184 KB

english, 2005

26

Computational and Conformational Evaluation of FTase Alternative Substrates: Insight into a Novel Enzyme Binding Pocket

Henriksen, Brian S., Zahn, Todd J., Evanseck, Jeffrey D., Firestine, Steven M., Gibbs, Richard A.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 242 KB

english, 2005

27

Adaptive Multicomponent Analysis by Genetic Algorithms

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 760 KB

english, 2005

28

Enhanced Virtual Screening by Combined Use of Two Docking Methods: Getting the Most on a Limited Budget

Maiorov, Vladimir, Sheridan, Robert P.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 220 KB

english, 2005

29

Modeling the Octanol−Water Partition Coefficients by an Optimized Molecular Connectivity Index †

Šoškić, Milan, Plavšić, Dejan

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 81 KB

english, 2005

30

Posetic Quantitative Superstructure/Activity Relationships (QSSARs) for Chlorobenzenes

Ivanciuc, Teodora, Ivanciuc, Ovidiu, Klein, Douglas J.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 130 KB

english, 2005

31

“In-House Likeness”: Comparison of Large Compound Collections Using Artificial Neural Networks

Muresan, Sorel, Sadowski, Jens

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 94 KB

english, 2005

32

Lead Hopping Using SVM and 3D Pharmacophore Fingerprints

Saeh, Jamal C., Lyne, Paul D., Takasaki, Bryan K., Cosgrove, David A.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 193 KB

english, 2005

33

A Searching and Reporting System for Relational Databases Using a Graph-Based Metadata Representation

Hewitt, Robin, Gobbi, Alberto, Lee, Man-Ling

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 343 KB

english, 2005

34

Stability and Properties of Polyhelicenes and Annelated Fused-Ring Carbon Helices: Models Toward Helical Graphites

Wang, Lijie, Warburton, Peter L., Szekeres, Zsolt, Surjan, Peter, Mezey, Paul G.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 830 KB

english, 2005

35

Exploring Phase-Transfer Catalysis with Molecular Dynamics and 3D/4D Quantitative Structure−Selectivity Relationships

Melville, James L., Lovelock, Kevin R. J., Wilson, Claire, Allbutt, Bryan, Burke, Edmund K., Lygo, Barry, Hirst, Jonathan D.

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 195 KB

english, 2005

36

Surface-Integral QSPR Models: Local Energy Properties

Ehresmann, Bernd, de Groot, Marcel J., Clark, Timothy

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 235 KB

english, 2005

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