QSAR Modelling to Identify LRRK2 Inhibitors for Parkinson's Disease.

QSAR Modelling to Identify LRRK2 Inhibitors for Parkinson's Disease. J Integr Bioinform. 2019 Feb 14;: Authors: Sebastián-Pérez V, Martínez MJ, Gil C, Campillo NE, Martínez A, Ponzoni I Abstract Parkinson's disease is one of the most common neurodegenerative illnesses in older persons and the leucine-rich repeat kinase 2 (LRRK2) is an auspicious target for its pharmacological treatment. In this work, quantitative structure-activity relationship (QSAR) models for identification of putative inhibitors of LRRK2 protein are developed by using an in-house chemical library and several machine learning techniques. The methodology applied in this paper has two steps: first, alternative subsets of molecular descriptors useful for characterizing LRRK2 inhibitors are chosen by a multi-objective feature selection method; secondly, QSAR models are learned by using these subsets and three different strategies for supervised learning. The qualities of all these QSAR models are compared by classical metrics and the best models are discussed in statistical and physicochemical terms. PMID: 30763264 [PubMed - as supplied by publisher]
Source: Journal of integrative bioinformatics - Category: Bioinformatics Tags: J Integr Bioinform Source Type: research