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Volume 44; Issue 3

Main
Journal of Chemical Information and Modeling
Volume 44; Issue 3

Journal of Chemical Information and Modeling

Volume 44; Issue 3

1

Assessment of Docking Poses: Interactions-Based Accuracy Classification (IBAC) versus Crystal Structure Deviations

Kroemer, R.T., Vulpetti, A., McDonald, J.J., Rohrer, D.C., Trosset, J.-Y., Giordanetto, F., Cotesta, S., McMartin, C., Kihlen, M., Stouten, P.F.W.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 320 KB

english, 2004

2

Clustering Files of Chemical Structures Using the Fuzzy k-Means Clustering Method

Holliday, J.D., Rodgers, S.L., Willett, P., Chen, M.-Y., Mahfouf, M., Lawson, K., Mullier, G.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 161 KB

english, 2004

3

Development and Use of Hydrophobic Surface Area (HSA) Descriptors for Computer-Assisted Quantitative Structure-Activity and Structure-Property Relationship Studies

Stanton, D.T., Mattioni, B.E., Knittel, J.J., Jurs, P.C.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 209 KB

english, 2004

4

Virtual Screening Using Protein-Ligand Docking: Avoiding Artificial Enrichment

Verdonk, M.L., Berdini, V., Hartshorn, M.J., Mooij, W.T.M., Murray, C.W., Taylor, R.D., Watson, P.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 400 KB

english, 2004

5

High-Throughput Modeling of Human G-Protein Coupled Receptors: Amino Acid Sequence Alignment, Three-Dimensional Model Building, and Receptor Library Screening

Bissantz, C., Logean, A., Rognan, D.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 795 KB

english, 2004

6

Structure-Based Predictions of 1H NMR Chemical Shifts Using Feed-Forward Neural Networks

Binev, Y., Aires-de-Sousa, J.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 127 KB

english, 2004

7

Determination of Abraham Solute Parameters from Molecular Structure

Jover, J., Bosque, R., Sales, J.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 238 KB

english, 2004

8

Comparing the Quality and Predictiveness between 3D QSAR Models Obtained from Manual and Automated Alignment

Tervo, A.J., Nyronen, T.H., Ronkko, T., Poso, A.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 492 KB

english, 2004

9

Feature Selection for Descriptor Based Classification Models. 1. Theory and GA-SEC Algorithm

Wegner, J.K., Frohlich, H., Zell, A.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 124 KB

english, 2004

10

The Impact of Available Experimental Data on the Prediction of 1H NMR Chemical Shifts by Neural Networks

Binev, Y., Corvo, M., Aires-de-Sousa, J.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 51 KB

english, 2004

11

Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures

Hert, J., Willett, P., Wilton, D.J., Acklin, P., Azzaoui, K., Jacoby, E., Schuffenhauer, A.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 57 KB

english, 2004

12

ESOL: Estimating Aqueous Solubility Directly from Molecular Structure

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 72 KB

english, 2004

13

Theoretical Scales of Hydrogen Bond Acidity and Basicity for Application in QSAR/QSPR Studies and Drug Design. Partitioning of Aliphatic Compounds

Oliferenko, A.A., Oliferenko, P.V., Huddleston, J.G., Rogers, R.D., Palyulin, V.A., Zefirov, N.S., Katritzky, A.R.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 144 KB

english, 2004

14

A Graph-Based Genetic Algorithm and Its Application to the Multiobjective Evolution of Median Molecules

Brown, N., McKay, B., Gilardoni, F., Gasteiger, J.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 116 KB

english, 2004

15

Impact of Scoring Functions on Enrichment in Docking-Based Virtual Screening: An Application Study on Renin Inhibitors

Krovat, E.M., Langer, T.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 406 KB

english, 2004

16

Spectral Pattern Recognition Using Self-Organizing MAPS

Lavine, B.K., Davidson, C.E., Westover, D.J.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 341 KB

english, 2004

17

Ab Initio vs Molecular Mechanics Thermochemistry: Homocubanes

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 72 KB

english, 2004

18

Molecular Design Based on 3D Pharmacophores. Applications to 5-HT7 Receptors

Lepailleur, A., Bureau, R., Lemaitre, S., Dauphin, F., Lancelot, J.-C., Contesse, V., Lenglet, S., Delarue, C., Vaudry, H., Rault, S.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 216 KB

english, 2004

19

Study of the Quantitative Structure-Mobility Relationship of Carboxylic Acids in Capillary Electrophoresis Based on Support Vector Machines

Xue, C.X., Zhang, R.S., Liu, M.C., Hu, Z.D., Fan, B.T.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 97 KB

english, 2004

20

Artificial Neural Networks and Linear Discriminant Analysis: A Valuable Combination in the Selection of New Antibacterial Compounds

Murcia-Soler, M., Perez-Gimenez, F., Garcia-March, F.J., Salabert-Salvador, M.T., Diaz-Villanueva, W., Castro-Bleda, M.J., Villanueva-Pareja, A.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 118 KB

english, 2004

21

SURFCOMP: A Novel Graph-Based Approach to Molecular Surface Comparison

Hofbauer, C., Lohninger, H., Aszodi, A.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 769 KB

english, 2004

22

Structure Elucidator: A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments

Elyashberg, M.E., Blinov, K.A., Williams, A.J., Molodtsov, S.G., Martin, G.E., Martirosian, E.R.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 652 KB

english, 2004

23

SVM-Based Feature Selection for Characterization of Focused Compound Collections

Byvatov, E., Schneider, G.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 101 KB

english, 2004

24

Halogenated Aliphatic Toxicity QSARs Employing Metabolite Descriptors

Trohalaki, S., Pachter, R., Geiss, K.T., Frazier, J.M.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 71 KB

english, 2004

25

Automated Drawing of Structural Molecular Formulas under Constraints

Fricker, P.C., Gastreich, M., Rarey, M.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 399 KB

english, 2004

26

Novel Scoring Functions Comprising QXP, SASA, and Protein Side-Chain Entropy Terms

Giordanetto, F., Cotesta, S., Catana, C., Trosset, J.-Y., Vulpetti, A., Stouten, P.F.W., Kroemer, R.T.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 134 KB

english, 2004

27

Theoretical Prediction of Partition Coefficients via Molecular Electrostatic and Electronic Properties

Lamarche, O., Platts, J.A., Hersey, A.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 133 KB

english, 2004

28

Discriminant Function Analyses of Liver-Specific Carcinogens

Beger, R.D., Young, J.F., Fang, H.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 50 KB

english, 2004

29

Virtual Screening for SARS-CoV Protease Based on KZ7088 Pharmacophore Points

Sirois, S., Wei, D.-Q., Du, Q., Chou, K.-C.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 571 KB

english, 2004

30

Classification of Dopamine Antagonists Using TFS-Based Artificial Neural Network

Fujishima, S., Takahashi, Y.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 58 KB

english, 2004

31

QSPR Study on the Bioconcentration Factors of Nonionic Organic Compounds in Fish by Characteristic Root Index and Semiempirical Molecular Descriptors

Sacan, M.T., Erdem, S.S., Ozpinar, G.A., Balcioglu, I.A.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 78 KB

english, 2004

32

On the Aggregation State and QSPR Models. The Solubility of Herbicides as a Case Study

Delgado, E.J., Alderete, J.B., Matamala, A.R., Jana, G.A.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 67 KB

english, 2004

33

Feature Selection for Descriptor Based Classification Models. 2. Human Intestinal Absorption (HIA)

Wegner, J.K., Frohlich, H., Zell, A.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 161 KB

english, 2004

34

Induction of Decision Trees via Evolutionary Programming

DeLisle, R.K., Dixon, S.L.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 127 KB

english, 2004

35

Pseudoreceptor Models and 3D-QSAR for Imidazobenzodiazepines at GABAA/BzR Subtypes αxβ3γ2 [x = 1-3, 5, and 6] via Flexible Atom Receptor Model

Lu, A., Zhou, J.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 204 KB

english, 2004

36

SCSA Code: Applications on the Cyclopeptide Renieramide

Duca, D., Bifulco, G., Barone, G., Casapullo, A., Fontana, A.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 104 KB

english, 2004

37

Chirality Codes and Molecular Structure

Aires-de-Sousa, J., Gasteiger, J., Gutman, I., Vidovic, D.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 158 KB

english, 2004

38

Prediction of the Formulation Dependence of the Glass Transition Temperatures of Amine-Epoxy Copolymers Using a QSPR Based on the AM1 Method

Morrill, J.A., Jensen, R.E., Madison, P.H., Chabalowski, C.F.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 92 KB

english, 2004

39

Statistically Based Reduced Representation of Amino Acid Side Chains

Rainey, J.K., Goh, M.C.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 522 KB

english, 2004

40

Predictive Models for Aquatic Toxicity of Aldehydes Designed for Various Model Chemistries

Smiesko, M., Benfenati, E.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 98 KB

english, 2004

41

Continuous Wavelet Transform Applied to Removing the Fluctuating Background in Near-Infrared Spectra

Ma, C.X., Shao, X.G.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 121 KB

english, 2004

42

Using Surrogate Modeling in the Prediction of Fibrinogen Adsorption onto Polymer Surfaces

Smith, J.R., Knight, D., Kohn, J., Rasheed, K., Weber, N., Kholodovych, V., Welsh, W.J.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 158 KB

english, 2004

43

GPCR-Tailored Pharmacophore Pattern Recognition of Small Molecular Ligands

vonKorff, M., Steger, M.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 404 KB

english, 2004

44

Process-Driven Information Management System at a Biotech Company: Concept and Implementation

Gobbi, A., Funeriu, S., Ioannou, J., Wang, J., Lee, M.-L., Palmer, C., Bamford, B., Hewitt, R.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 316 KB

english, 2004

45

A Study on the Antipicornavirus Activity of Flavonoid Compounds (Flavones) by Using Quantum Chemical and Chemometric Methods

Souza, J., Molfetta, F.A., Honorio, K.M., Santos, R.H.A., daSilva, A.B.F.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 135 KB

english, 2004

46

De Novo Generation of Molecular Structures Using Optimization To Select Graphs on a Given Lattice

Bywater, R.P., Poulsen, T.A., Rogen, P., Hjorth, P.G.

Journal:

Journal of Chemical Information and Modeling

Année:

2004

Langue:

english

Fichier:

PDF, 648 KB

english, 2004