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European Journal of Medicinal Chemistry(2)
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Discovery of novel anti-inflammatory drug-like compounds by aligning in silico and in vivo screening: The nitroindazolinone chemotype
ArticleAbstract: In this report, we propose the combination of computational methods and in vivo primary screening inPalabras claves:Anti-inflammatory compound, Anti-inflammatory database, Atom-based quadratic indices, Computational Screening, Cytotoxicity, In vivo anti-inflammatory assay, lead generation, Learning machine-based QSAR, ToMoCoMD-CARDD software, zebrafishAutores:Arán V.J., Crawford A.D., De Witte P.A.M., Esguerra C.V., Gálvez-Llompart M., García-Domnech R., Giner R.M., María Lorena Cordero-Maldonado, Recio M.C., Siverio-Mota D., Torrens F., 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:googlescopusFishing anti-inflammatories from known drugs: In silico repurposing, design, synthesis and biological evaluation of bisacodyl analogues
ArticleAbstract: Herein is described in silico repositioning, design, synthesis, biological evaluation and structure-Palabras claves:Anti-inflammatory assay, Anti-inflammatory database, Atom-based bilinear indices, Bisacodyl, Diarylmethylpyridines, Repurposing, ToMoCoMD-CARDD softwareAutores:Arán V.J., Crawford A.D., De Witte P.A.M., Dumas F., Ferroud C., Giner R.M., Guerra Y.R., Lerari V., Marín M., Siverio-Mota D., Veítia M.S.I., Vicet-Muro L., Yovani Marrero-PonceFuentes:googlescopusIn silico antibacterial activity modeling based on the TOMOCOMD-CARDD approach
ArticleAbstract: In the recent times, the race to cope with the increasing multidrug resistance of pathogenic bacteriPalabras claves:Antibacterial activity, Atom-based bilinear index, linear discriminant analysis, QSAR, ToMoCoMD-CARDD software, Virtual ScreeningAutores:Acevedo-Barrios R., Arán V.J., García-Bernal M., García-De La Vega J.M., García-Domenech R., Garit J., Medina-Marrero R., Pérez-Giménez F., Stephen Jones Barigye, Torrens F., Yovani Marrero-PonceFuentes:scopusNon-stochastic quadratic fingerprints and LDA-based QSAR models in hit and lead generation through virtual screening: theoretical and experimental assessment of a promising method for the discovery of new antimalarial compounds
ArticleAbstract: In order to explore the ability of non-stochastic quadratic indices to encode chemical information iPalabras claves:Antimalarial compounds, Lda, Non-stochastic quadratic index, QSAR, ToMoCoMD-CARDD softwareAutores:Arán V.J., García-Sánchez R.N., Machado-Tugores Y., Martínez-Fernández A.R., Meneses-Marcel A., Montero-Torres A., Nogal-Ruiz J.J., Ochoa C., Torrens F., Yovani Marrero-PonceFuentes:googlescopus