ListarDIAN-Artículos, capítulos... por tema "QSAR models"

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    • Effects of Molecular Representation in Predicting the Biological Activity using SVM and PLS Approaches 

      Cerruela García, Gonzalo; Luque Ruiz, Irene; García Pedrajas, Nicolás; Gómez-Nieto, Miguel Ángel (2014)
      In this work we study and analyze the behavior of different representational spaces for molecular activity prediction. Representational spaces based on fingerprint similarity, structural similarity using maximum ...

    • Graph-Based Feature Selection Approach for Molecular Activity Prediction 

      Cerruela García, Gonzalo; Cuevas-Muñoz, José Manuel; García Pedrajas, Nicolás (ACS, 2022)
      In the construction of QSAR models for the prediction of molecular activity, feature selection is a common task aimed at improving the results and understanding of the problem. The selection of features allows elimination ...

    • Graph-Based Feature Selection Approach for Molecular Activity Prediction 

      Cerruela García, Gonzalo; Cuevas-Muñoz, José Manuel; García Pedrajas, Nicolás (American Chemical Society, 2022)
      In the construction of QSAR models for the prediction of molecular activity, feature selection is a common task aimed at improving the results and understanding of the problem. The selection of features allows elimination ...