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QuBiLS-MAS, open source multi-platform software for atom- and bond-based topological (2D) and chiral (2.5D) algebraic molecular descriptors computations.
Valdés-Martiní JR, Marrero-Ponce Y, García-Jacas CR, Martinez-Mayorga K, Barigye SJ, Vaz d'Almeida YS, Pham-The H, Pérez-Giménez F, Morell CA. Valdés-Martiní JR, et al. Among authors: perez gimenez f. J Cheminform. 2017 Jun 7;9(1):35. doi: 10.1186/s13321-017-0211-5. J Cheminform. 2017. PMID: 29086120 Free PMC article.
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
QuBiLs-MAS method in early drug discovery and rational drug identification of antifungal agents.
Medina Marrero R, Marrero-Ponce Y, Barigye SJ, Echeverría Díaz Y, Acevedo-Barrios R, Casañola-Martín GM, García Bernal M, Torrens F, Pérez-Giménez F. Medina Marrero R, et al. Among authors: perez gimenez f. SAR QSAR Environ Res. 2015;26(11):943-58. doi: 10.1080/1062936X.2015.1104517. Epub 2015 Nov 16. SAR QSAR Environ Res. 2015. PMID: 26567876
31 results