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Items: 1 to 20 of 395

1.

Antiprotozoan lead discovery by aligning dry and wet screening: prediction, synthesis, and biological assay of novel quinoxalinones.

Martins Alho MA, Marrero-Ponce Y, Barigye SJ, Meneses-Marcel A, Machado Tugores Y, Montero-Torres A, Gómez-Barrio A, Nogal JJ, García-Sánchez RN, Vega MC, Rolón M, Martínez-Fernández AR, Escario JA, Pérez-Giménez F, Garcia-Domenech R, Rivera N, Mondragón R, Mondragón M, Ibarra-Velarde F, Lopez-Arencibia A, Martín-Navarro C, Lorenzo-Morales J, Cabrera-Serra MG, Piñero J, Tytgat J, Chicharro R, Arán VJ.

Bioorg Med Chem. 2014 Mar 1;22(5):1568-85. doi: 10.1016/j.bmc.2014.01.036. Epub 2014 Jan 31.

PMID:
24513185
2.

Ligand-based virtual screening and in silico design of new antimalarial compounds using nonstochastic and stochastic total and atom-type quadratic maps.

Marrero-Ponce Y, Iyarreta-Veitía M, Montero-Torres A, Romero-Zaldivar C, Brandt CA, Avila PE, Kirchgatter K, Machado Y.

J Chem Inf Model. 2005 Jul-Aug;45(4):1082-100.

PMID:
16045304
3.

Discovery of novel anti-inflammatory drug-like compounds by aligning in silico and in vivo screening: the nitroindazolinone chemotype.

Marrero-Ponce Y, Siverio-Mota D, Gálvez-Llompart M, Recio MC, Giner RM, García-Domènech R, Torrens F, Arán VJ, Cordero-Maldonado ML, Esguera CV, de Witte PA, Crawford AD.

Eur J Med Chem. 2011 Dec;46(12):5736-53. doi: 10.1016/j.ejmech.2011.07.053. Epub 2011 Aug 17.

PMID:
22000935
4.

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.

Bioorg Med Chem. 2007 Feb 1;15(3):1483-503. Epub 2006 Nov 2.

PMID:
17110117
5.

Predicting antitrichomonal activity: a computational screening using atom-based bilinear indices and experimental proofs.

Marrero-Ponce Y, Meneses-Marcel A, Castillo-Garit JA, Machado-Tugores Y, Escario JA, Barrio AG, Pereira DM, Nogal-Ruiz JJ, Arán VJ, Martínez-Fernández AR, Torrens F, Rotondo R, Ibarra-Velarde F, Alvarado YJ.

Bioorg Med Chem. 2006 Oct 1;14(19):6502-24. Epub 2006 Jul 27.

PMID:
16875830
6.

Bond-based linear indices in QSAR: computational discovery of novel anti-trichomonal compounds.

Marrero-Ponce Y, Meneses-Marcel A, Rivera-Borroto OM, García-Domenech R, De Julián-Ortiz JV, Montero A, Escario JA, Barrio AG, Pereira DM, Nogal JJ, Grau R, Torrens F, Vogel C, Arán VJ.

J Comput Aided Mol Des. 2008 Aug;22(8):523-40. doi: 10.1007/s10822-008-9171-1. Epub 2008 May 16.

PMID:
18483767
7.

Unified QSAR approach to antimicrobials. Part 3: first multi-tasking QSAR model for input-coded prediction, structural back-projection, and complex networks clustering of antiprotozoal compounds.

Prado-Prado FJ, González-Díaz H, de la Vega OM, Ubeira FM, Chou KC.

Bioorg Med Chem. 2008 Jun 1;16(11):5871-80. doi: 10.1016/j.bmc.2008.04.068. Epub 2008 Apr 29.

PMID:
18485714
8.

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.

J Biomol Screen. 2008 Dec;13(10):1014-24. doi: 10.1177/1087057108326078. Epub 2008 Nov 17.

PMID:
19015291
9.

A computer-based approach to the rational discovery of new trichomonacidal drugs by atom-type linear indices.

Marrero-Ponce Y, Machado-Tugores Y, Pereira DM, Escario JA, Barrio AG, Nogal-Ruiz JJ, Ochoa C, Arán VJ, Martínez-Fernández AR, Sánchez RN, Montero-Torres A, Torrens F, Meneses-Marcel A.

Curr Drug Discov Technol. 2005 Dec;2(4):245-65.

PMID:
16475921
10.

Computational discovery of novel trypanosomicidal drug-like chemicals by using bond-based non-stochastic and stochastic quadratic maps and linear discriminant analysis.

Castillo-Garit JA, Vega MC, Rolon M, Marrero-Ponce Y, Kouznetsov VV, Torres DF, Gómez-Barrio A, Bello AA, Montero A, Torrens F, Pérez-Giménez F.

Eur J Pharm Sci. 2010 Jan 31;39(1-3):30-6. doi: 10.1016/j.ejps.2009.10.007. Epub 2009 Oct 23.

PMID:
19854271
12.

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.

Curr Pharm Des. 2010;16(24):2601-24. Review.

PMID:
20642427
13.

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.

ChemMedChem. 2007 Apr;2(4):449-78.

PMID:
17366651
14.

New antitrichomonal drug-like chemicals selected by bond (edge)-based TOMOCOMD-CARDD descriptors.

Meneses-Marcel A, Rivera-Borroto OM, Marrero-Ponce Y, Montero A, Machado Tugores Y, Escario JA, Gómez Barrio A, Montero Pereira D, Nogal JJ, Kouznetsov VV, Ochoa Puentes C, Bohórquez AR, Grau R, Torrens F, Ibarra-Velarde F, Arán VJ.

J Biomol Screen. 2008 Sep;13(8):785-94. doi: 10.1177/1087057108323122. Epub 2008 Aug 27.

PMID:
18753687
15.

Non-stochastic and stochastic linear indices of the 'molecular pseudograph's atom adjacency matrix': application to 'in silico' studies for the rational discovery of new antimalarial compounds.

Marrero-Ponce Y, Montero-Torres A, Zaldivar CR, Veitía MI, Peréz MM, Sánchez RN.

Bioorg Med Chem. 2005 Feb 15;13(4):1293-304.

PMID:
15670938
17.

A novel non-stochastic quadratic fingerprints-based approach for the 'in silico' discovery of new antitrypanosomal compounds.

Montero-Torres A, Vega MC, Marrero-Ponce Y, Rolón M, Gómez-Barrio A, Escario JA, Arán VJ, Martínez-Fernández AR, Meneses-Marcel A.

Bioorg Med Chem. 2005 Nov 15;13(22):6264-75.

PMID:
16115770
18.

Binary classification of a large collection of environmental chemicals from estrogen receptor assays by quantitative structure-activity relationship and machine learning methods.

Zang Q, Rotroff DM, Judson RS.

J Chem Inf Model. 2013 Dec 23;53(12):3244-61. doi: 10.1021/ci400527b. Epub 2013 Dec 11.

PMID:
24279462
19.

New ligand-based approach for the discovery of antitrypanosomal compounds.

Vega MC, Montero-Torres A, Marrero-Ponce Y, Rolón M, Gómez-Barrio A, Escario JA, Arán VJ, Nogal JJ, Meneses-Marcel A, Torrens F.

Bioorg Med Chem Lett. 2006 Apr 1;16(7):1898-904. Epub 2006 Feb 7.

PMID:
16455249
20.

A linear discrimination analysis based virtual screening of trichomonacidal lead-like compounds: outcomes of in silico studies supported by experimental results.

Meneses-Marcel A, Marrero-Ponce Y, Machado-Tugores Y, Montero-Torres A, Pereira DM, Escario JA, Nogal-Ruiz JJ, Ochoa C, Arán VJ, Martínez-Fernández AR, García Sánchez RN.

Bioorg Med Chem Lett. 2005 Sep 1;15(17):3838-43.

PMID:
16005626

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