Volume 52; Issue 4

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Journal of Chemical Information and Modeling
Volume 52; Issue 4

Journal of Chemical Information and Modeling

Volume 52; Issue 4

1

Development of a Rule-Based Method for the Assessment of Protein Druggability

Perola, Emanuele, Herman, Lee, Weiss, Jonathan

Journal:

Journal of Chemical Information and Modeling

Year:

2012

Language:

english

File:

PDF, 434 KB

english, 2012

2

Protein–Ligand-Based Pharmacophores: Generation and Utility Assessment in Computational Ligand Profiling

Meslamani, Jamel, Li, Jiabo, Sutter, Jon, Stevens, Adrian, Bertrand, Hugues-Olivier, Rognan, Didier

Journal:

Journal of Chemical Information and Modeling

Year:

2012

Language:

english

File:

PDF, 618 KB

english, 2012

3

Ligand-Based Virtual Screening Approach Using a New Scoring Function

Hamza, Adel, Wei, Ning-Ning, Zhan, Chang-Guo

Journal:

Journal of Chemical Information and Modeling

Year:

2012

Language:

english

File:

PDF, 3.35 MB

english, 2012

4

Ligand Aligning Method for Molecular Docking: Alignment of Property-Weighted Vectors

Joung, Jong Young, Nam, Ky-Youb, Cho, Kwang-Hwi, No, Kyoung Tai

Journal:

Journal of Chemical Information and Modeling

Year:

2012

Language:

english

File:

PDF, 708 KB

english, 2012

5

Application of Support Vector Machine to Three-Dimensional Shape-Based Virtual Screening Using Comprehensive Three-Dimensional Molecular Shape Overlay with Known Inhibitors

Sato, Tomohiro, Yuki, Hitomi, Takaya, Daisuke, Sasaki, Shunta, Tanaka, Akiko, Honma, Teruki

Journal:

Journal of Chemical Information and Modeling

Year:

2012

Language:

english

File:

PDF, 3.87 MB

english, 2012

6

Atomdroid: A Computational Chemistry Tool for Mobile Platforms

Feldt, Jonas, Mata, Ricardo A., Dieterich, Johannes M.

Journal:

Journal of Chemical Information and Modeling

Year:

2012

Language:

english

File:

PDF, 295 KB

english, 2012

7

Studies on the Interactions between β 2 Adrenergic Receptor and Gs Protein by Molecular Dynamics Simulations

Feng, Zhiwei, Hou, Tingjun, Li, Youyong

Journal:

Journal of Chemical Information and Modeling

Year:

2012

Language:

english

File:

PDF, 6.51 MB

english, 2012

8

Protein Pharmacophore Selection Using Hydration-Site Analysis

Hu, Bingjie, Lill, Markus A.

Journal:

Journal of Chemical Information and Modeling

Year:

2012

Language:

english

File:

PDF, 750 KB

english, 2012

9

Predicting the Sites and Energies of Noncovalent Intermolecular Interactions Using Local Properties

El Kerdawy, Ahmed, Wick, Christian R., Hennemann, Matthias, Clark, Timothy

Journal:

Journal of Chemical Information and Modeling

Year:

2012

Language:

english

File:

PDF, 3.60 MB

english, 2012

10

Recognizing Pitfalls in Virtual Screening: A Critical Review

Scior, Thomas, Bender, Andreas, Tresadern, Gary, Medina-Franco, José L., Martínez-Mayorga, Karina, Langer, Thierry, Cuanalo-Contreras, Karina, Agrafiotis, Dimitris K.

Journal:

Journal of Chemical Information and Modeling

Year:

2012

Language:

english

File:

PDF, 634 KB

english, 2012

11

PLS-Optimal: A Stepwise D-Optimal Design Based on Latent Variables

Brandmaier, Stefan, Sahlin, Ullrika, Tetko, Igor V., Öberg, Tomas

Journal:

Journal of Chemical Information and Modeling

Year:

2012

Language:

english

File:

PDF, 2.18 MB

english, 2012

12

Structure-Based and Multiple Potential Three-Dimensional Quantitative Structure–Activity Relationship (SB-MP-3D-QSAR) for Inhibitor Design

Du, Qi-Shi, Gao, Jing, Wei, Yu-Tuo, Du, Li-Qin, Wang, Shu-Qing, Huang, Ri-Bo

Journal:

Journal of Chemical Information and Modeling

Year:

2012

Language:

english

File:

PDF, 4.58 MB

english, 2012

13

Dissecting Kinase Profiling Data to Predict Activity and Understand Cross-Reactivity of Kinase Inhibitors

Niijima, Satoshi, Shiraishi, Akira, Okuno, Yasushi

Journal:

Journal of Chemical Information and Modeling

Year:

2012

Language:

english

File:

PDF, 806 KB

english, 2012

14

Graph Mining for SAR Transfer Series

Gupta-Ostermann, Disha, Wawer, Mathias, Wassermann, Anne Mai, Bajorath, Jürgen

Journal:

Journal of Chemical Information and Modeling

Year:

2012

Language:

english

File:

PDF, 2.73 MB

english, 2012

15

Chemical and Biological Properties of Frequent Screening Hits

Che, Jianwei, King, Frederick J., Zhou, Bin, Zhou, Yingyao

Journal:

Journal of Chemical Information and Modeling

Year:

2012

Language:

english

File:

PDF, 4.30 MB

english, 2012

16

Speeding Up Chemical Searches Using the Inverted Index: The Convergence of Chemoinformatics and Text Search Methods

Nasr, Ramzi, Vernica, Rares, Li, Chen, Baldi, Pierre

Journal:

Journal of Chemical Information and Modeling

Year:

2012

Language:

english

File:

PDF, 1.79 MB

english, 2012

17

Use of 3D Properties to Characterize Beyond Rule-of-5 Property Space for Passive Permeation

Guimarães, Cristiano R. W., Mathiowetz, Alan M., Shalaeva, Marina, Goetz, Gilles, Liras, Spiros

Journal:

Journal of Chemical Information and Modeling

Year:

2012

Language:

english

File:

PDF, 2.04 MB

english, 2012

18

Searching for Coordinated Activity Cliffs Using Particle Swarm Optimization

Namasivayam, Vigneshwaran, Bajorath, Jürgen

Journal:

Journal of Chemical Information and Modeling

Year:

2012

Language:

english

File:

PDF, 1.11 MB

english, 2012

19

Validating and Understanding Ring Conformations Using Small Molecule Crystallographic Data

Cottrell, Simon J., Olsson, Tjelvar S. G., Taylor, Robin, Cole, Jason C., Liebeschuetz, John W.

Journal:

Journal of Chemical Information and Modeling

Year:

2012

Language:

english

File:

PDF, 2.23 MB

english, 2012