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3D-chiral atom, atom-type, and total non-stochastic and stochastic molecular linear indices and their applications to central chirality codification
ArticleAbstract: Non-stochastic and stochastic 2D linear indices have been generalized to codify chemical structure iPalabras claves:3D-QSAR, Angiotesin-converting enzyme inhibitors, Binding affinity of steroids, Non-stochastic and stochastic 3D-chiral linear indices, σ-Receptor antagonistsAutores:Garit J., Yovani Marrero-PonceFuentes:googlescopusUndersampling: case studies of flaviviral inhibitory activities
ArticleAbstract: Abstract: Imbalanced datasets, comprising of more inactive compounds relative to the active ones, arPalabras claves:Dengue Virus, Information index, Support Vector Machine, Undersampling, West nile virus, Zika VirusAutores:García-De La Vega J.M., Garit J., Stephen Jones BarigyeFuentes:scopusTOMOCOMD-CARDD, a novel approach for computer-aided 'rational' drug design: I. Theoretical and experimental assessment of a promising method for computational screening and in silico design of new anthelmintic compounds
ArticleAbstract: In this work, the TOMOCOMD-CARDD approach has been applied to estimate the anthelmintic activity. ToPalabras claves:Anthelmintic activity, QSAR, ToMoCoMD-CARDD software, Total and local quadratic indices, Virtual ScreeningAutores:Castañedo N., Castro E.A., Garit J., Huesca-Guillén A., Ibarra-Velarde F., Jorge E., Morales A., Olazabal E., Serrano H.S., Torrens F., Valle A., Yovani Marrero-PonceFuentes:googlescopus