QSAR Modelling to Identify LRRK2 Inhibitors for Parkinson's Disease
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.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2019 |
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| Erschienen: |
2019 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:16 |
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| Enthalten in: |
Journal of integrative bioinformatics - 16(2019), 1 vom: 14. Feb. |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Sebastián-Pérez, Víctor [VerfasserIn] |
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| Links: |
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| Themen: |
Cheminformatics |
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| Anmerkungen: |
Date Completed 29.07.2019 Date Revised 01.11.2019 published: Electronic Citation Status MEDLINE |
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| doi: |
10.1515/jib-2018-0063 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM293888248 |
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| 245 | 1 | 0 | |a QSAR Modelling to Identify LRRK2 Inhibitors for Parkinson's Disease |
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| 500 | |a Citation Status MEDLINE | ||
| 520 | |a 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 | ||
| 650 | 4 | |a Journal Article | |
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| 650 | 4 | |a QSAR | |
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| 700 | 1 | |a Gil, Carmen |e verfasserin |4 aut | |
| 700 | 1 | |a Campillo, Nuria Eugenia |e verfasserin |4 aut | |
| 700 | 1 | |a Martínez, Ana |e verfasserin |4 aut | |
| 700 | 1 | |a Ponzoni, Ignacio |e verfasserin |4 aut | |
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