Probing the Hypothesis of SAR Continuity Restoration by the Removal of Activity Cliffs Generators in QSAR

In this work we report the first attempt to study the effect of activity cliffs over the generalization ability of machine learning (ML) based QSAR classifiers, using as study case a previously reported diverse and noisy dataset focused on drug induced liver injury (DILI) and more than 40 ML classif...

• Autor Principal: Perez Castillo , Y. (author)
• Outros autores: Sanchez Rodriguez, A. (author)
• Formato: article
• Publicado: 2015
• Acceso en liña: http://dspace.utpl.edu.ec/handle/123456789/18835