Cargando…

MoDeSuS: A Machine Learning Tool for Selection of Molecular Descriptors in QSAR Studies Applied to Molecular Informatics

The selection of the most relevant molecular descriptors to describe a target variable in the context of QSAR (Quantitative Structure-Activity Relationship) modelling is a challenging combinatorial optimization problem. In this paper, a novel software tool for addressing this task in the context of...

Descripción completa

Detalles Bibliográficos
Autores principales:	Martínez, María Jimena, Razuc, Marina, Ponzoni, Ignacio
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Hindawi 2019
Materias:	Research Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6398071/ https://www.ncbi.nlm.nih.gov/pubmed/30906770 http://dx.doi.org/10.1155/2019/2905203

Ejemplares similares

Visual analytics in cheminformatics: user-supervised descriptor selection for QSAR methods
por: Martínez, María Jimena, et al.
Publicado: (2015)

Intercorrelation Limits in Molecular Descriptor Preselection for QSAR/QSPR
por: Rácz, Anita, et al.
Publicado: (2019)

The Qsar Study of Azole Derivatives Using Molecular Descriptors for Quantum Molecular States
por: AMZOIU, M.O., et al.
Publicado: (2016)

BCL::EMAS — Enantioselective Molecular Asymmetry Descriptor for 3D-QSAR
por: Sliwoski, Gregory, et al.
Publicado: (2012)

Molecular Descriptors, Structure Generation, and Inverse QSAR/QSPR Based on SELFIES
por: Kaneko, Hiromasa
Publicado: (2023)

QSAR Modelling to Identify LRRK2 Inhibitors for Parkinson’s Disease
por: Sebastián-Pérez, Víctor, et al.
Publicado: (2019)

Review of “Statistical Modelling of Molecular Descriptors in QSAR/QSPR” by Matthias Dehmer, Kurt Varmuza, and Danail Bonchev
por: Balaban, Alexandru T
Publicado: (2012)

Beyond descriptor vectors: QSAR modelling using structural similarity
por: Zell, Andreas, et al.
Publicado: (2008)

Adaptive Neuro-Fuzzy Inference System Applied QSAR with Quantum Chemical Descriptors for Predicting Radical Scavenging Activities of Carotenoids
por: Jhin, Changho, et al.
Publicado: (2015)

Simplex representation of molecular structure as universal QSAR/QSPR tool
por: Kuz’min, Victor, et al.
Publicado: (2021)

Distinguishing compounds with anticancer activity by ANN using inductive QSAR descriptors
por: Jaiswal, Kunal, et al.
Publicado: (2008)

Prediction of the Toxicity of Binary Mixtures by QSAR Approach Using the Hypothetical Descriptors
por: Wang, Ting, et al.
Publicado: (2018)

Is conformation a fundamental descriptor in QSAR? A case for halogenated anesthetics
por: Guimarães, Maria C, et al.
Publicado: (2016)

Predicting the aggregation number of cationic surfactants based on ANN-QSAR modeling approaches: understanding the impact of molecular descriptors on aggregation numbers
por: Abdous, Behnaz, et al.
Publicado: (2022)

On Molecular Descriptors of Carbon Nanocones
por: Nazeer, Waqas, et al.
Publicado: (2018)

QSPR designer – employ your own descriptors in the automated QSAR modeling process
por: Skřehota, Ondřej, et al.
Publicado: (2012)

Investigation of potential descriptors of chemical compounds on prevention of nephrotoxicity via QSAR approach
por: Huang, Hung-Jin, et al.
Publicado: (2022)

Machine learning and molecular descriptors enable rational solvent selection in asymmetric catalysis
por: Amar, Yehia, et al.
Publicado: (2019)

Chemistry-informed molecular graph as reaction descriptor for machine-learned retrosynthesis planning
por: Zhang, Baicheng, et al.
Publicado: (2022)

Predicting highly-connected hubs in protein interaction networks by QSAR and biological data descriptors
por: Hsing, Michael, et al.
Publicado: (2009)

Informatics applied to cytology
por: Pantanowitz, Liron, et al.
Publicado: (2008)

Mordred: a molecular descriptor calculator
por: Moriwaki, Hirotomo, et al.
Publicado: (2018)

Predicting rejection of emerging contaminants through RO membrane filtration based on ANN-QSAR modeling approach: trends in molecular descriptors and structures towards rejections
por: Mousavi, Setare Loh, et al.
Publicado: (2023)

Antimalarial Drug Predictions Using Molecular Descriptors and Machine Learning against Plasmodium Falciparum
por: Mswahili, Medard Edmund, et al.
Publicado: (2021)

DesMol2, an Effective Tool for the Construction of Molecular Libraries and Its Application to QSAR Using Molecular Topology
por: García-Pereira, Inma, et al.
Publicado: (2019)

Fullerene Derivatives as Lung Cancer Cell Inhibitors: Investigation of Potential Descriptors Using QSAR Approaches
por: Huang, Hung-Jin, et al.
Publicado: (2020)

Systems Biological Approach of Molecular Descriptors Connectivity: Optimal Descriptors for Oral Bioavailability Prediction
por: Ahmed, Shiek S. S. J., et al.
Publicado: (2012)

Random molecular substructures as fragment-type descriptors
por: Batista, José
Publicado: (2010)

Phototoxicity – from molecular descriptors to classification models
por: Schmidt, Friedemann, et al.
Publicado: (2011)

Molnupiravir; molecular and functional descriptors of mitochondrial safety
por: Wallace, K.B., et al.
Publicado: (2022)

IASTED Symposium on Applied Informatics
por: Hamza, M H
Publicado: (1993)

Computational scienceintelligence and applied informatics
por: Lee, Roger
Publicado: (2018)

Computational scienceintelligence and applied informatics
por: Lee, Roger
Publicado: (2019)

The need for novel informatics tools for integrating and planning research in molecular and cellular cognition
por: Silva, Alcino J., et al.
Publicado: (2015)

Predictive Models Based on Molecular Images and Molecular Descriptors for Drug Screening
por: Mamada, Hideaki, et al.
Publicado: (2023)

In-silico combinatorial design and pharmacophore modeling of potent antimalarial 4-anilinoquinolines utilizing QSAR and computed descriptors
por: Parihar, Neha, et al.
Publicado: (2015)

Descriptor Free QSAR Modeling Using Deep Learning With Long Short-Term Memory Neural Networks
por: Chakravarti, Suman K., et al.
Publicado: (2019)

Molecular Descriptors as a Facile Tool toward Designing Surface-Functionalized Nanoparticles for Drug Delivery
por: Bhattacharjee, Sourav
Publicado: (2022)

Progress of the “Molecular Informatics” Section in 2022
por: Rescifina, Antonio
Publicado: (2023)

New Polynomial-Based Molecular Descriptors with Low Degeneracy
por: Dehmer, Matthias, et al.
Publicado: (2010)

Cannot write session to /tmp/vufind_sessions/sess_ns9bljkgcntp4418mk7t9evtna