4.7 Article

Graph-Based Feature Selection Approach for Molecular Activity Prediction

Related references

Note: Only part of the references are listed.
Article Automation & Control Systems

Grab'Em: A Novel Graph-Based Method for Combining Feature Subset Selectors

Aida de Haro-Garcia et al.

Summary: Feature selection is a common task in data mining applications, and combining different selection processes is often needed. The standard voting scheme method has limitations as it does not consider the relationships between features. This article proposes a new approach based on constructing a graph to address this issue and improve the results of feature selection.

IEEE TRANSACTIONS ON CYBERNETICS (2022)

Article Chemistry, Medicinal

Effective Feature Selection Method for Class-Imbalance Datasets Applied to Chemical Toxicity Prediction

Aurelio Antelo-Collado et al.

Summary: During drug development, toxicity tests and adverse effect studies are crucial for ensuring patient safety and research success. The imbalance in data distribution between active and inactive samples, known as the class-imbalance problem, can negatively impact the performance of learned models. This paper proposes a feature selection method to address this issue, utilizing ensemble techniques and demonstrating improved classification performance compared to standard methods.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2021)

Article Chemistry, Medicinal

GGL-Tox: Geometric Graph Learning for Toxicity Prediction

Jian Jiang et al.

Summary: Toxicity analysis is a major challenge in drug design and discovery, and recent progress in machine learning, as demonstrated by the Tox21 Data Challenge, has shown promising results. The development of the GGL-Tox model, integrating MWCG features and GBDT algorithm, has proven to be an accurate and efficient method for toxicity analysis and prediction, as demonstrated through benchmark tests.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2021)

Article Biochemical Research Methods

GCAC: galaxy workflow system for predictive model building for virtual screening

Deepak R. Bharti et al.

BMC BIOINFORMATICS (2019)

Article Chemistry, Multidisciplinary

Filter feature selectors in the development of binary QSAR models

G. Cerruela Garcia et al.

SAR AND QSAR IN ENVIRONMENTAL RESEARCH (2019)

Article Biochemical Research Methods

FeatureSelect: a software for feature selection based on machine learning approaches

Yosef Masoudi-Sobhanzadeh et al.

BMC BIOINFORMATICS (2019)

Article Computer Science, Artificial Intelligence

On developing an automatic threshold applied to feature selection ensembles

B. Seijo-Pardo et al.

INFORMATION FUSION (2019)

Review Computer Science, Artificial Intelligence

Ensembles for feature selection: A review and future trends

Veronica Bolon-Canedo et al.

INFORMATION FUSION (2019)

Article Computer Science, Interdisciplinary Applications

Improved Measures of Redundancy and Relevance for mRMR Feature Selection

Insik Jo et al.

COMPUTERS (2019)

Article Biochemistry & Molecular Biology

A combined Fisher and Laplacian score for feature selection in QSAR based drug design using compounds with known and unknown activities

Mohammad Amin Valizade Hasanloei et al.

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2018)

Article Chemistry, Medicinal

Multi-objective Optimization of Benzamide Derivatives as Rho Kinase Inhibitors

Giovanna Cardoso Gajo et al.

MOLECULAR INFORMATICS (2018)

Article Computer Science, Artificial Intelligence

A general framework for boosting feature subset selection algorithms

Javier Perez-Rodriguez et al.

INFORMATION FUSION (2018)

Article Chemistry, Multidisciplinary

MoleculeNet: a benchmark for molecular machine learning

Zhenqin Wu et al.

CHEMICAL SCIENCE (2018)

Article Biochemical Research Methods

Predicting Inhibitors for Multidrug Resistance Associated Protein-2 Transporter by Machine Learning Approach

Sahil Kharangarh et al.

COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING (2018)

Article Biochemistry & Molecular Biology

Boosted feature selectors: a case study on prediction P-gp inhibitors and substrates

Gonzalo Cerruela Garcia et al.

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2018)

Article Environmental Sciences

Prediction of aquatic toxicity of benzene derivatives using molecular descriptor from atomic weighted vectors

Yoan Martinez-Lopez et al.

ENVIRONMENTAL TOXICOLOGY AND PHARMACOLOGY (2017)

Article Chemistry, Multidisciplinary

In silico prediction of chronic toxicity with chemical category approaches

Xiao Li et al.

RSC ADVANCES (2017)

Article Computer Science, Interdisciplinary Applications

Classification of nervous system withdrawn and approved drugs with ToxPrint features via machine learning strategies

Aytun Onay et al.

COMPUTER METHODS AND PROGRAMS IN BIOMEDICINE (2017)

Article Biochemical Research Methods

Analysis of a Drug Target-Based Classification System Using Molecular Descriptors

Jing Lu et al.

COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING (2016)

Article Chemistry, Medicinal

Computational Modeling of β-Secretase 1 (BACE-1) Inhibitors Using Ligand Based Approaches

Govindan Subramanian et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2016)

Article Chemistry, Multidisciplinary

Consensus Diversity Plots: a global diversity analysis of chemical libraries

Mariana Gonzalez-Medina et al.

JOURNAL OF CHEMINFORMATICS (2016)

Article Chemistry, Medicinal

Open Source Bayesian Models. 1. Application to ADME/Tox and Drug Discovery Datasets

Alex M. Clark et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2015)

Article Computer Science, Artificial Intelligence

MIFS-ND: A mutual information-based feature selection method

N. Hoque et al.

EXPERT SYSTEMS WITH APPLICATIONS (2014)

Article Chemistry, Medicinal

Choosing Feature Selection and Learning Algorithms in QSAR

Martin Eklund et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2014)

Article Chemistry, Medicinal

Looking Back to the Future: Predicting in Vivo Efficacy of Small Molecules versus Mycobacterium tuberculosis

Sean Ekins et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2014)

Article Computer Science, Artificial Intelligence

A Fast Clustering-Based Feature Subset Selection Algorithm for High-Dimensional Data

Qinbao Song et al.

IEEE TRANSACTIONS ON KNOWLEDGE AND DATA ENGINEERING (2013)

Article Computer Science, Artificial Intelligence

Repeated double cross-validation for choosing a single solution in evolutionary multi-objective fuzzy classifier design

Hisao Ishibuchi et al.

KNOWLEDGE-BASED SYSTEMS (2013)

Article Biochemistry & Molecular Biology

Fingerprint-based in silico models for the prediction of P-glycoprotein substrates and inhibitors

Vasanthanathan Poongavanam et al.

BIOORGANIC & MEDICINAL CHEMISTRY (2012)

Article Chemistry, Medicinal

Modeling and Benchmark Data Set for the inhibition of c-Jun N-terminal Kinase-3

Verena Schattel et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)

Article Chemistry, Medicinal

A Binary Ant Colony Optimization Classifier for Molecular Activities

Felix Hammann et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)

Article Biochemical Research Methods

Chembench: a cheminformatics workbench

Theo Walker et al.

BIOINFORMATICS (2010)

Article Chemistry, Medicinal

Extended-Connectivity Fingerprints

David Rogers et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)

Review Environmental Sciences

TOXICITY TESTING IN THE 21ST CENTURY: A VISION AND A STRATEGY

Daniel Krewski et al.

JOURNAL OF TOXICOLOGY AND ENVIRONMENTAL HEALTH-PART B-CRITICAL REVIEWS (2010)

Article Automation & Control Systems

Repeated double cross validation

Peter Filzmoser et al.

JOURNAL OF CHEMOMETRICS (2009)

Editorial Material Toxicology

Toxicity Testing in the 21st Century: Bringing the Vision to Life

Melvin E. Andersen et al.

TOXICOLOGICAL SCIENCES (2009)

Review Chemistry, Medicinal

Predictive QSAR models for polyspecific drug targets: The importance of feature selection

Michael A. Demel et al.

CURRENT COMPUTER-AIDED DRUG DESIGN (2008)

Article Chemistry, Medicinal

Anchor-GRIND: Filling the gap between standard 3D QSAR and the GRid-INdependent Descriptors

F Fontaine et al.

JOURNAL OF MEDICINAL CHEMISTRY (2005)

Article Computer Science, Artificial Intelligence

Theoretical and empirical analysis of ReliefF and RReliefF

M Robnik-Sikonja et al.

MACHINE LEARNING (2003)

Article Biochemical Research Methods

Feature selection and transduction for prediction of molecular bioactivity for drug design

J Weston et al.

BIOINFORMATICS (2003)

Article Chemistry, Multidisciplinary

A new technique for coding chemical structures based on basis fragments

MI Skvortsova et al.

DOKLADY CHEMISTRY (2002)

Article Chemistry, Multidisciplinary

Estimation of aqueous solubility for a diverse set of organic compounds based on molecular topology

J Huuskonen

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2000)