Casañola-Martín GM - Search Results

1

Bond-based 2D TOMOCOMD-CARDD approach for drug discovery: aiding decision-making in 'in silico' selection of new lead tyrosinase inhibitors.

Marrero-Ponce Y, Khan MT, Casañola-Martín GM, Ather A, Sultankhodzhaev MN, García-Domenech R, Torrens F, Rotondo R. Marrero-Ponce Y, et al. J Comput Aided Mol Des. 2007 Apr;21(4):167-88. doi: 10.1007/s10822-006-9094-7. Epub 2007 Feb 28. J Comput Aided Mol Des. 2007. PMID: 17333484

2

New tyrosinase inhibitors selected by atomic linear indices-based classification models.

Casañola-Martín GM, Khan MT, Marrero-Ponce Y, Ather A, Sultankhodzhaev MN, Torrens F. Casañola-Martín GM, et al. Bioorg Med Chem Lett. 2006 Jan 15;16(2):324-30. doi: 10.1016/j.bmcl.2005.09.085. Epub 2005 Nov 3. Bioorg Med Chem Lett. 2006. PMID: 16275084

3

TOMOCOMD-CARDD descriptors-based virtual screening of tyrosinase inhibitors: evaluation of different classification model combinations using bond-based linear indices.

Casañola-Martín GM, Marrero-Ponce Y, Khan MT, Ather A, Sultan S, Torrens F, Rotondo R. Casañola-Martín GM, et al. Bioorg Med Chem. 2007 Feb 1;15(3):1483-503. doi: 10.1016/j.bmc.2006.10.067. Epub 2006 Nov 2. Bioorg Med Chem. 2007. PMID: 17110117

4

Prediction of tyrosinase inhibition activity using atom-based bilinear indices.

Marrero-Ponce Y, Khan MT, Casañola Martín GM, Ather A, Sultankhodzhaev MN, Torrens F, Rotondo R. Marrero-Ponce Y, et al. ChemMedChem. 2007 Apr;2(4):449-78. doi: 10.1002/cmdc.200600186. ChemMedChem. 2007. PMID: 17366651

5

Dragon method for finding novel tyrosinase inhibitors: Biosilico identification and experimental in vitro assays.

Casañola-Martín GM, Marrero-Ponce Y, Khan MT, Ather A, Khan KM, Torrens F, Rotondo R. Casañola-Martín GM, et al. Eur J Med Chem. 2007 Nov-Dec;42(11-12):1370-81. doi: 10.1016/j.ejmech.2007.01.026. Epub 2007 Feb 23. Eur J Med Chem. 2007. PMID: 17637486

6

Atom- and bond-based 2D TOMOCOMD-CARDD approach and ligand-based virtual screening for the drug discovery of new tyrosinase inhibitors.

Casañola-Martín GM, Marrero-Ponce Y, Tareq Hassan Khan M, Torrens F, Pérez-Giménez F, Rescigno A. Casañola-Martín GM, et al. J Biomol Screen. 2008 Dec;13(10):1014-24. doi: 10.1177/1087057108326078. Epub 2008 Nov 17. J Biomol Screen. 2008. PMID: 19015291

7

Bond-based linear indices of the non-stochastic and stochastic edge-adjacency matrix. 1. Theory and modeling of ChemPhys properties of organic molecules.

Marrero-Ponce Y, Martínez-Albelo ER, Casañola-Martín GM, Castillo-Garit JA, Echevería-Díaz Y, Zaldivar VR, Tygat J, Borges JE, García-Domenech R, Torrens F, Pérez-Giménez F. Marrero-Ponce Y, et al. Mol Divers. 2010 Nov;14(4):731-53. doi: 10.1007/s11030-009-9201-5. Epub 2010 Jan 10. Mol Divers. 2010. PMID: 20063184

8

Ligand-based computer-aided discovery of tyrosinase inhibitors. Applications of the TOMOCOMD-CARDD method to the elucidation of new compounds.

Marrero-Ponce Y, Casañola-Martín GM, Khan MT, Torrens F, Rescigno A, Abad C. Marrero-Ponce Y, et al. Curr Pharm Des. 2010;16(24):2601-24. doi: 10.2174/138161210792389216. Curr Pharm Des. 2010. PMID: 20642427 Review.

9

Novel coumarin-based tyrosinase inhibitors discovered by OECD principles-validated QSAR approach from an enlarged, balanced database.

Le-Thi-Thu H, Casañola-Martín GM, Marrero-Ponce Y, Rescigno A, Saso L, Parmar VS, Torrens F, Abad C. Le-Thi-Thu H, et al. Mol Divers. 2011 May;15(2):507-20. doi: 10.1007/s11030-010-9274-1. Epub 2010 Sep 3. Mol Divers. 2011. PMID: 20814821

10

Bond-based 2D quadratic fingerprints in QSAR studies: virtual and in vitro tyrosinase inhibitory activity elucidation.

Casañola-Martin GM, Marrero-Ponce Y, Khan MT, Khan SB, Torrens F, Pérez-Jiménez F, Rescigno A, Abad C. Casañola-Martin GM, et al. Chem Biol Drug Des. 2010 Dec;76(6):538-45. doi: 10.1111/j.1747-0285.2010.01032.x. Epub 2010 Oct 21. Chem Biol Drug Des. 2010. PMID: 20964806

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