With the significant increase of life expectancy of populations in societies today, the importance of the
discovery of drugs associated with neurodegenerative diseases has emerged. Therefore, neurodegenerative diseases are an
important topic in Medicinal Chemistry. Although drug discovery is considered a complex and slow process, new
approaches and methods have been developed with the intention of finding new chemical entities in more efficient ways.
This work provides a review of virtual methodologies applied in drug discovery and especially a new model for the
prediction of MAO-A inhibitors using a multi-target QSAR methodology. This model involves a mixed approach
containing simple descriptors based on atom-centered fragments and functional groups (DRAGON) and topological
substructural molecular design descriptors (MODESLAB). This unified multi-species QSAR model was validated through
a virtual screening of a new series of oxoisoaporphine derivatives, taking into account the information in the calculated
fragmental contributions. Therefore, this method represents a useful tool for the in silico screening of MAO-A inhibitors.
Keywords: Neurodegenerative diseases, Monoamine oxidase, MAO-A inhibitors, QSAR, Multi-target model, Drug design.
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