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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. Marrero-Ponce Y, et al. J Comput Aided Mol Des. 2008 Aug;22(8):523-40. doi: 10.1007/s10822-008-9171-1. Epub 2008 May 16. J Comput Aided Mol Des. 2008. PMID: 18483767
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
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. Marrero-Ponce Y, et al. Eur J Med Chem. 2011 Dec;46(12):5736-53. doi: 10.1016/j.ejmech.2011.07.053. Epub 2011 Aug 17. Eur J Med Chem. 2011. PMID: 22000935
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. Martins Alho MA, et al. Bioorg Med Chem. 2014 Mar 1;22(5):1568-85. doi: 10.1016/j.bmc.2014.01.036. Epub 2014 Jan 31. Bioorg Med Chem. 2014. PMID: 24513185
83 results