Volume 30; Issue 12

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Journal of Computer-Aided Molecular Design
Volume 30; Issue 12

Journal of Computer-Aided Molecular Design

Volume 30; Issue 12

1

Combining molecular dynamics simulation and ligand-receptor contacts analysis as a new approach for pharmacophore modeling: beta-secretase 1 and check point kinase 1 as case studies

Hatmal, Ma’mon M., Jaber, Shadi, Taha, Mutasem O.

Journal:

Journal of Computer-Aided Molecular Design

Year:

2016

Language:

english

File:

PDF, 2.40 MB

english, 2016

2

Identification of novelTrypanosoma cruziprolyl oligopeptidase inhibitors by structure-based virtual screening

de Almeida, Hugo, Leroux, Vincent, Motta, Flávia Nader, Grellier, Philippe, Maigret, Bernard, Santana, Jaime M., Bastos, Izabela Marques Dourado

Journal:

Journal of Computer-Aided Molecular Design

Year:

2016

Language:

english

File:

PDF, 1007 KB

english, 2016

3

Compilation and physicochemical classification analysis of a diverse hERG inhibition database

Didziapetris, Remigijus, Lanevskij, Kiril

Journal:

Journal of Computer-Aided Molecular Design

Year:

2016

Language:

english

File:

PDF, 769 KB

english, 2016

4

Molecular mechanism of R-bicalutamide switching from androgen receptor antagonist to agonist induced by amino acid mutations using molecular dynamics simulations and free energy calculation

Liu, Hongli, Han, Rui, Li, Jiazhong, Liu, Huanxiang, Zheng, Lifang

Journal:

Journal of Computer-Aided Molecular Design

Year:

2016

Language:

english

File:

PDF, 2.62 MB

english, 2016

5

Blowing a breath of fresh share on data

Journal:

Journal of Computer-Aided Molecular Design

Year:

2016

Language:

english

File:

PDF, 449 KB

english, 2016

6

Collaborating to improve the use of free-energy and other quantitative methods in drug discovery

Sherborne, Bradley, Shanmugasundaram, Veerabahu, Cheng, Alan C., Christ, Clara D., DesJarlais, Renee L., Duca, Jose S., Lewis, Richard A., Loughney, Deborah A., Manas, Eric S., McGaughey, Georgia B.,

Journal:

Journal of Computer-Aided Molecular Design

Year:

2016

Language:

english

File:

PDF, 417 KB

english, 2016

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