Volume 54; Issue 11

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Journal of Chemical Information and Modeling
Volume 54; Issue 11

Journal of Chemical Information and Modeling

Volume 54; Issue 11

1

Improving the Use of Ranking in Virtual Screening against HIV-1 Integrase with Triangular Numbers and Including Ligand Profiling with Antitargets

García-Sosa, Alfonso T., Maran, Uko

Journal:

Journal of Chemical Information and Modeling

Year:

2014

Language:

english

File:

PDF, 5.70 MB

english, 2014

2

Which Three-Dimensional Characteristics Make Efficient Inhibitors of Protein–Protein Interactions?

Kuenemann, Mélaine A., Bourbon, Laura M. L., Labbé, Céline M., Villoutreix, Bruno O., Sperandio, Olivier

Journal:

Journal of Chemical Information and Modeling

Year:

2014

Language:

english

File:

PDF, 4.75 MB

english, 2014

3

Docking Ligands into Flexible and Solvated Macromolecules. 7. Impact of Protein Flexibility and Water Molecules on Docking-Based Virtual Screening Accuracy

Therrien, Eric, Weill, Nathanael, Tomberg, Anna, Corbeil, Christopher R., Lee, Devin, Moitessier, Nicolas

Journal:

Journal of Chemical Information and Modeling

Year:

2014

Language:

english

File:

PDF, 837 KB

english, 2014

4

Structural Insights into Trapping and Dissociation of Small Molecules in K + Channels

Linder, Tobias, Saxena, Priyanka, Timin, Eugen, Hering, Steffen, Stary-Weinzinger, Anna

Journal:

Journal of Chemical Information and Modeling

Year:

2014

Language:

english

File:

PDF, 4.06 MB

english, 2014

5

DMG-α—A Computational Geometry Library for Multimolecular Systems

Szczelina, Robert, Murzyn, Krzysztof

Journal:

Journal of Chemical Information and Modeling

Year:

2014

Language:

english

File:

PDF, 3.65 MB

english, 2014

6

Structure–Activity Relationships of a Novel Capsid Targeted Inhibitor of HIV-1 Replication

Kortagere, Sandhya, Xu, Jimmy P., Mankowski, Marie K., Ptak, Roger G., Cocklin, Simon

Journal:

Journal of Chemical Information and Modeling

Year:

2014

Language:

english

File:

PDF, 1.76 MB

english, 2014

7

Structure and Ligand-Based Design of mTOR and PI3-Kinase Inhibitors Leading to the Clinical Candidates VS-5584 (SB2343) and SB2602

Poulsen, Anders, Nagaraj, Harish, Lee, Angeline, Blanchard, Stéphanie, Soh, Chang Kai, Chen, Dizhong, Wang, Haishan, Hart, Stefan, Goh, Kee Chuan, Dymock, Brian, Williams, Meredith

Journal:

Journal of Chemical Information and Modeling

Year:

2014

Language:

english

File:

PDF, 8.93 MB

english, 2014

8

Serendipitous Discovery of Short Peptides from Natural Products as Tyrosinase Inhibitors

Hsiao, Nai-Wan, Tseng, Tien-Sheng, Lee, Yu-Ching, Chen, Wang-Chuan, Lin, Hui-Hsiung, Chen, Yun-Ru, Wang, Yeng-Tseng, Hsu, Hung-Ju, Tsai, Keng-Chang

Journal:

Journal of Chemical Information and Modeling

Year:

2014

Language:

english

File:

PDF, 7.11 MB

english, 2014

9

Unbinding Pathways of VEGFR2 Inhibitors Revealed by Steered Molecular Dynamics

Capelli, Anna Maria, Costantino, Gabriele

Journal:

Journal of Chemical Information and Modeling

Year:

2014

Language:

english

File:

PDF, 8.98 MB

english, 2014

10

Benchmarking Study of Parameter Variation When Using Signature Fingerprints Together with Support Vector Machines

Alvarsson, Jonathan, Eklund, Martin, Andersson, Claes, Carlsson, Lars, Spjuth, Ola, Wikberg, Jarl E. S.

Journal:

Journal of Chemical Information and Modeling

Year:

2014

Language:

english

File:

PDF, 704 KB

english, 2014

11

Extraction of Protein Binding Pockets in Close Neighborhood of Bound Ligands Makes Comparisons Simple Due to Inherent Shape Similarity

Krotzky, Timo, Rickmeyer, Thomas, Fober, Thomas, Klebe, Gerhard

Journal:

Journal of Chemical Information and Modeling

Year:

2014

Language:

english

File:

PDF, 3.84 MB

english, 2014

12

Extended Template-Based Modeling and Evaluation Method Using Consensus of Binding Mode of GPCRs for Virtual Screening

Sato, Miwa, Hirokawa, Takatsugu

Journal:

Journal of Chemical Information and Modeling

Year:

2014

Language:

english

File:

PDF, 2.86 MB

english, 2014

13

Structure–Function Analysis of the Conserved Tyrosine and Diverse π-Stacking among Class I Histone Deacetylases: A QM (DFT)/MM MD Study

Zhou, Jingwei, Xie, Hujun, Liu, Zhihong, Luo, Hai-Bin, Wu, Ruibo

Journal:

Journal of Chemical Information and Modeling

Year:

2014

Language:

english

File:

PDF, 9.48 MB

english, 2014

14

(−) Arctigenin and (+) Pinoresinol Are Antagonists of the Human Thyroid Hormone Receptor β

Ogungbe, Ifedayo Victor, Crouch, Rebecca A., Demeritte, Teresa

Journal:

Journal of Chemical Information and Modeling

Year:

2014

Language:

english

File:

PDF, 2.25 MB

english, 2014

15

Discovering New Agents Active against Methicillin-Resistant Staphylococcus aureus with Ligand-Based Approaches

Wang, Ling, Le, Xiu, Li, Long, Ju, Yingchen, Lin, Zhongxiang, Gu, Qiong, Xu, Jun

Journal:

Journal of Chemical Information and Modeling

Year:

2014

Language:

english

File:

PDF, 4.01 MB

english, 2014

16

Discovery of FDA-Approved Drugs as Inhibitors of Fatty Acid Binding Protein 4 Using Molecular Docking Screening

Wang, Yan, Law, Wai-Kit, Hu, Jian-Shu, Lin, Huang-Quan, Ip, Tsz-Ming, Wan, David Chi-Cheong

Journal:

Journal of Chemical Information and Modeling

Year:

2014

Language:

english

File:

PDF, 1.50 MB

english, 2014

17

Assessment of a Cambridge Structural Database-Driven Overlay Program

Giangreco, Ilenia, Olsson, Tjelvar S. G., Cole, Jason C., Packer, Martin J.

Journal:

Journal of Chemical Information and Modeling

Year:

2014

Language:

english

File:

PDF, 610 KB

english, 2014

18

Influence of Search Parameters and Criteria on Compound Selection, Promiscuity, and Pan Assay Interference Characteristics

Hu, Ye, Bajorath, Jürgen

Journal:

Journal of Chemical Information and Modeling

Year:

2014

Language:

english

File:

PDF, 551 KB

english, 2014

19

Toward On-The-Fly Quantum Mechanical/Molecular Mechanical (QM/MM) Docking: Development and Benchmark of a Scoring Function

Chaskar, Prasad, Zoete, Vincent, Röhrig, Ute F.

Journal:

Journal of Chemical Information and Modeling

Year:

2014

Language:

english

File:

PDF, 4.04 MB

english, 2014

20

NMR Spectroscopy-Based Metabolic Profiling of Drug-Induced Changes In Vitro Can Discriminate between Pharmacological Classes

Aftab, Obaid, Engskog, Mikael K. R., Haglöf, Jakob, Elmsjö, Albert, Arvidsson, Torbjörn, Pettersson, Curt, Hammerling, Ulf, Gustafsson, Mats G.

Journal:

Journal of Chemical Information and Modeling

Year:

2014

Language:

english

File:

PDF, 2.20 MB

english, 2014

21

New Manuscript Type: Application Note

Merz, Kenneth M.

Journal:

Journal of Chemical Information and Modeling

Year:

2014

Language:

english

File:

PDF, 109 KB

english, 2014