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Bond-based linear indices in QSAR: Computational discovery of novel anti-trichomonal compounds
ArticleAbstract: Trichomonas vaginalis (Tv) is the causative agent of the most common, non-viral, sexually transmittePalabras claves:Bond-based linear indices, In vitro cytostatic and cytocidal activities, LDA-assisted QSAR model, ToMoCoMD-CARDD software, Trichomonacidal, Virtual ScreeningAutores:Arán V.J., García-Domenech R., García-Trevijano J.A.E., Gómez-Barrio A., Grau-Ábalo R.d.C., Julián-Ortiz J.V., Meneses-Marcel A., Montero A., Nogal-Ruiz J.J., Pereira D.M., Rivera-Borroto O.M., Torrens F., Vogel C., Yovani Marrero-PonceFuentes:googlescopusAntiprotozoan lead discovery by aligning dry and wet screening: Pbkp_rediction, synthesis, and biological assay of novel quinoxalinones
ArticleAbstract: Protozoan parasites have been one of the most significant public health problems for centuries and sPalabras claves:Antimalarial, Antiprotozoan database, Antitoxoplasma, antitrichomonas, Antitrypanosomal, classification model, Cytotoxicity, In silico study, In vitro assay, Leishmanicide, Machine learning-based QSAR, Non-stochastic and stochastic linear indices, ToMoCoMD-CARDD softwareAutores:Arán V.J., Cabrera-Serra M.G., Chicharro R., García-Domenech R., García-Sánchez R.N., García-Trevijano J.A.E., Gómez-Barrio A., Ibarra-Velarde F., López-Arencibia A., Lorenzo-Morales J., Machado-Tugores Y., Martín-Navarro C., Martínez-Fernández A.R., Martins Alho M.A., Meneses-Marcel A., Mondragón M., Mondragón R., Montero-Torres A., Nogal-Ruiz J.J., Pérez-Giménez F., Piñero J.E., Rivera N., Rolón M.S., Stephen Jones Barigye, Tytgat J., Vega M.C., Yovani Marrero-PonceFuentes:scopusA computer-based approach to the rational discovery of new trichomonacidal drugs by atom-type linear indices
ArticleAbstract: Computational approaches are developed to design or rationally select, from structural databases, nePalabras claves:Atom-Based Linear Index, Cytocidal activity, heterocycles, LDA-Based QSAR Model, Lead Antitrichomonal Compound, ToMoCoMD-CARDD software, Trichomonacidal Activity, Virtual ScreeningAutores:Arán V.J., García-Sánchez R.N., García-Trevijano J.A.E., Gómez-Barrio A., Machado-Tugores Y., Martínez-Fernández A.R., Meneses-Marcel A., Montero-Torres A., Nogal-Ruiz J.J., Ochoa C., Pereira D.M., Torrens F., Yovani Marrero-PonceFuentes:googlescopusA linear discrimination analysis based virtual screening of trichomonacidal lead-like compounds: Outcomes of in silico studies supported by experimental results
ArticleAbstract: A computational (virtual) screening test to identify potential trichomonacidals has been developed.Palabras claves:Atom-based quadratic indices, Cytotoxic properties, LDA-based model, ToMoCoMD-CARDD software, TrichomonacidalAutores:Arán V.J., García-Sánchez R.N., García-Trevijano J.A.E., Machado-Tugores Y., Martínez-Fernández A.R., Meneses-Marcel A., Montero-Torres A., Nogal-Ruiz J.J., Ochoa C., Pereira D.M., Yovani Marrero-PonceFuentes:googlescopusA novel non-stochastic quadratic fingerprints-based approach for the 'in silico' discovery of new antitrypanosomal compounds
ArticleAbstract: A non-stochastic quadratic fingerprints-based approach is introduced to classify and design, in a raPalabras claves:Antitrypanosomal compounds, Chagas' disease, LDA-based-QSAR-model, Non-stochastic quadratic indices, QSAR, TOMOCOMD softwareAutores:Arán V.J., García-Trevijano J.A.E., Gómez-Barrio A., Martínez-Fernández A.R., Meneses-Marcel A., Montero-Torres A., Rolón M.S., Vega M.C., Yovani Marrero-PonceFuentes:googlescopusA sequential procedure for rapid and accurate identification of putative trichomonacidal agents
ArticleAbstract: In the current report, a sequential step-wise methodology based on in silico, in vitro and in vivo ePalabras claves:in vitro, In vivo, QSAR, ToMoCoMD-CARDD, Trichomonas vaginalis, Virtual ScreeningAutores:Arán V.J., García-Trevijano J.A.E., Gómez-Barrio A., Ibáñez-Escribano A., Meneses-Marcel A., Nogal-Ruiz J.J., Yovani Marrero-PonceFuentes:googlescopusDrug repositioning for novel antitrichomonas from known antiprotozoan drugs using hierarchical screening
ArticleAbstract: Aim: Metronidazole is the most widely used drug in trichomoniasis therapy. However, the emergence ofPalabras claves:antitrichomonas, QSAR, QuBiLS-MAS, ToMoCoMD-CARDD, Trichomonas vaginalisAutores:Arán-Redó V.J., César R. García-Jacas, Enrique Terán, García-Trevijano J.A.E., Gómez-Barrio A., Ibáñez-Escribano A., Machado-Tugores Y., Meneses-Marcel A., Nogal-Ruiz J.J., Stephen Jones Barigye, Yovani Marrero-PonceFuentes:scopusDiscovery of novel trichomonacidals using LDA-driven QSAR models and bond-based bilinear indices as molecular descriptors
ArticleAbstract: Few years ago, the World Health Organization estimated the number of adults with trichomoniasis at 1Palabras claves:Bond-based bilinear indices, LDA-Based QSAR Model, lead generation, ToMoCoMD-CARDD software, TrichomonacidalAutores:Alho M.A.M., Arán V.J., García-Trevijano J.A.E., Gómez-Barrio A., Huesca-Guillén A., Ibarra-Velarde F., Meneses-Marcel A., Nogal-Ruiz J.J., Pereira D.M., Rivera N., Rivera-Barroto O.M., Torrens F., Vera-Montenegro Y., Vogel C., Yovani Marrero-PonceFuentes:googlescopusNew antitrichomonal drug-like chemicals selected by bond (edge)-based TOMOCOMD-CARDD descriptors
ArticleAbstract: Bond-based quadratic indices, new TOMOCOMD-CARDD molecular descriptors, and linear discriminant analPalabras claves:Bond-based TOMOCOMD-CARDD quadratic indices, Cytostatic and cytocidal activity, LDA-Based QSAR Model, lead generation, Trichomonacidal, Virtual ScreeningAutores:Arán V.J., García-Trevijano J.A.E., Gómez-Barrio A., Grau-Ábalo R.d.C., Ibarra-Velarde F., Kouznetsov V.V., Machado-Tugores Y., Meneses-Marcel A., Montero A., Montero Pereira D., Nogal-Ruiz J.J., Ochoa Puentes C., Rivera-Borroto O.M., Romero Bohórquez A.R., Torrens F., Yovani Marrero-PonceFuentes:googlescopusNew ligand-based approach for the discovery of antitrypanosomal compounds
ArticleAbstract: The antitrypanosomal activity of 10 already synthesized compounds was in silico pbkp_redicted as welPalabras claves:Antitypanosomal compound, LDA-model, TOMOCOMD softwareAutores:Arán V.J., García-Trevijano J.A.E., Gómez-Barrio A., Meneses-Marcel A., Montero-Torres A., Nogal-Ruiz J.J., Rolón M.S., Torrens F., Vega M.C., Yovani Marrero-PonceFuentes:googlescopus