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Title

QSAR modelling for drug discovery: Predicting the activity of LRRK2 inhibitors for Parkinson’s disease using cheminformatics approaches

AuthorsSebastián-Pérez, Víctor; Martínez, María J.; Gil, Carmen ; Campillo, Nuria E. ; Martínez, Ana ; Ponzoni, Ignacio
KeywordsCheminformatics
QSAR
Machine Learning
Parkinson’s disease
LRRK2
Issue Date2019
PublisherSpringer
CitationAdvances in Intelligent Systems and Computing 803:63-70 (2019)
AbstractParkinson’s disease is one of the most common neurodegenerative disorders in elder people and the leucine-rich repeat kinase 2 (LRRK2) is a promising target for its pharmacological treatment. In this paper, QSAR models for identification of potential inhibitors of LRRK2 protein are designed by using an in house chemical library and several machine learning methods. The applied methodology works in two steps: first, several alternative subsets of molecular descriptors relevant for characterizing LRRK2 inhibitors are identified by a feature selection software tool; secondly, QSAR models are inferred by using these subsets and three different methods for supervised learning. The performance of all these QSAR models are assessed by traditional metrics and the best models are analyzed in statistical and physicochemical terms.
Description8 p.-3 fig.-2 tab. 12th International Conference on Practical Applications of Computational Biology and Bioinformatics, PACBB 2018; Toledo; Spain; 20 June 2018 through 22 June 2018; Code 217169
Publisher version (URL)https://www.springerprofessional.de/en/qsar-modelling-for-drug-discovery-predicting-the-activity-of-lrr/16042094#pay-wall
URIhttp://hdl.handle.net/10261/170045
E-ISSN2194-5357
Appears in Collections:(CIB) Comunicaciones congresos
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