Usage of model combination in computational toxicology

A continuous in silico learning strategy to identify safety liabilities in compounds used in the leather and textile industry

(2023) Eric March-Vila et al.   ARCHIVES OF TOXICOLOGY

Application of machine learning to improve the efficiency of electrophysiological simulations used for the prediction of drug-induced ventricular arrhythmia

(2023) Pablo Rodríguez-Belenguer et al.   COMPUTER METHODS AND PROGRAMS IN BIOMEDICINE

Prediction reliability of QSAR models: an overview of various validation tools

(2022) Priyanka De et al.   ARCHIVES OF TOXICOLOGY

Solving the class imbalance problem using ensemble algorithm: application of screening for aortic dissection

(2022) Lijue Liu et al.   BMC Medical Informatics and Decision Making

Prediction of the Neurotoxic Potential of Chemicals Based on Modelling of Molecular Initiating Events Upstream of the Adverse Outcome Pathways of (Developmental) Neurotoxicity

(2022) Domenico Gadaleta et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Multi-Strategy Assessment of Different Uses of QSAR under REACH Analysis of Alternatives to Advance Information Transparency

(2022) Kazue Chinen et al.   International Journal of Environmental Research and Public Health

Predicting Endocrine Disruption Using Conformal Prediction – A Prioritization Strategy to Identify Hazardous Chemicals with Confidence

(2022) Maria Sapounidou et al.   Chemical Research in Toxicology

From Molecular Descriptors to Intrinsic Fish Toxicity of Chemicals: An Alternative Approach to Chemical Prioritization

(2022) Saer Samanipour et al.   Environmental Science & Technology

In Silico Prediction of the Toxicity of Nitroaromatic Compounds: Application of Ensemble Learning QSAR Approach

(2022) Amirreza Daghighi et al.   Toxics

MAIP: a web service for predicting blood‐stage malaria inhibitors

(2021) Nicolas Bosc et al.   Journal of Cheminformatics

Ensemble machine learning to evaluate the in vivo acute oral toxicity and in vitro human acetylcholinesterase inhibitory activity of organophosphates

(2021) Liangliang Wang et al.   ARCHIVES OF TOXICOLOGY

Collaborative Profile-QSAR: A Natural Platform for Building Collaborative Models among Competing Companies

(2021) Eric J. Martin et al.   Journal of Chemical Information and Modeling

QSAR Models for Active Substances against Pseudomonas aeruginosa Using Disk-Diffusion Test Data

(2021) Cosmin Alexandru Bugeac et al.   MOLECULES

Flame: an open source framework for model development, hosting, and usage in production environments

(2021) Manuel Pastor et al.   Journal of Cheminformatics

Ensemble modeling with machine learning and deep learning to provide interpretable generalized rules for classifying CNS drugs with high prediction power

(2021) Tzu-Hui Yu et al.   BRIEFINGS IN BIOINFORMATICS

Opening the black box: the promise and limitations of explainable machine learning in cardiology

(2021) Jeremy Petch et al.   CANADIAN JOURNAL OF CARDIOLOGY

From clustering to clustering ensemble selection: A review

(2021) Keyvan Golalipour et al.   ENGINEERING APPLICATIONS OF ARTIFICIAL INTELLIGENCE

Benchmarks for interpretation of QSAR models

(2021) Mariia Matveieva et al.   Journal of Cheminformatics

Ensemble Prediction of Mitochondrial Toxicity Using Machine Learning Technology

(2021) Frank Bringezu et al.   Computational Toxicology

The class imbalance problem

(2021) Fadel M. Megahed et al.   NATURE METHODS

Splitting chemical structure data sets for federated privacy-preserving machine learning

(2021) Jaak Simm et al.   Journal of Cheminformatics

Computational Models Using Multiple Machine Learning Algorithms for Predicting Drug Hepatotoxicity with the DILIrank Dataset

(2020) Robert Ancuceanu et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Comparison and improvement of the predictability and interpretability with ensemble learning models in QSPR applications

(2020) Chia-Hsiu Chen et al.   Journal of Cheminformatics

Artificial Intelligence and Mechanistic Modeling for Clinical Decision Making in Oncology

(2020) Sebastien Benzekry   CLINICAL PHARMACOLOGY & THERAPEUTICS

FL-QSAR: a federated learning-based QSAR prototype for collaborative drug discovery

(2020) Shaoqi Chen et al.   BIOINFORMATICS

Do we need different machine learning algorithms for QSAR modeling? A comprehensive assessment of 16 machine learning algorithms on 14 QSAR data sets

(2020) Zhenxing Wu et al.   BRIEFINGS IN BIOINFORMATICS

Avoiding hERG-liability in drug design via synergetic combinations of different (Q)SAR methodologies and data sources: a case study in an industrial setting

(2019) Thierry Hanser et al.   Journal of Cheminformatics

Stacked Generalization with Applicability Domain Outperforms Simple QSAR on in Vitro Toxicological Data

(2019) Ingrid Grenet et al.   Journal of Chemical Information and Modeling

The next level in chemical space navigation: going far beyond enumerable compound libraries

(2019) Torsten Hoffmann et al.   DRUG DISCOVERY TODAY

An In Silico Model for Predicting Drug-Induced Hepatotoxicity

(2019) Shuaibing He et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Comprehensive ensemble in QSAR prediction for drug discovery

(2019) Sunyoung Kwon et al.   BMC BIOINFORMATICS

Deep learning driven QSAR model for environmental toxicology: Effects of endocrine disrupting chemicals on human health

(2019) SungKu Heo et al.   ENVIRONMENTAL POLLUTION

Non-animal methods to predict skin sensitization (II): an assessment of defined approaches

(2018) Nicole C. Kleinstreuer et al.   CRITICAL REVIEWS IN TOXICOLOGY

QSAR modeling of ToxCast assays Relevant to the Molecular Initiating Events of AOPs Leading to Hepatic Steatosis

(2018) Domenico Gadaleta et al.   Journal of Chemical Information and Modeling

An ensemble approach for in silico prediction of Ames mutagenicity

(2018) Gonzalo Cerruela García et al.   JOURNAL OF MATHEMATICAL CHEMISTRY

Ensemble Learning for Overall Power Conversion Efficiency of the All-Organic Dye-Sensitized Solar Cells

(2018) Hui Li et al.   IEEE Access

Developing Collaborative QSAR Models Without Sharing Structures

(2017) Peter Gedeck et al.   Journal of Chemical Information and Modeling

Predicting Drug-Induced Cholestasis with the Help of Hepatic Transporters—An in Silico Modeling Approach

(2017) Eleni Kotsampasakou et al.   Journal of Chemical Information and Modeling

In silico toxicology: computational methods for the prediction of chemical toxicity

(2016) Arwa B. Raies et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Self organising hypothesis networks: a new approach for representing and structuring SAR knowledge

(2014) Thierry Hanser et al.   Journal of Cheminformatics

Prediction of Thorough QT study results using action potential simulations based on ion channel screens

(2014) Gary R. Mirams et al.   JOURNAL OF PHARMACOLOGICAL AND TOXICOLOGICAL METHODS

A multidimensional analysis of machine learning methods performance in the classification of bioactive compounds

(2013) Sabina Smusz et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

QSAR Modeling: Where Have You Been? Where Are You Going To?

(2013) Artem Cherkasov et al.   JOURNAL OF MEDICINAL CHEMISTRY

Training and assessing classification rules with imbalanced data

(2012) Giovanna Menardi et al.   DATA MINING AND KNOWLEDGE DISCOVERY

High-Dimensional Descriptor Selection and Computational QSAR Modeling for Antitumor Activity of ARC-111 Analogues Based on Support Vector Regression (SVR)

(2012) Wei Zhou et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

A Review on Ensembles for the Class Imbalance Problem: Bagging-, Boosting-, and Hybrid-Based Approaches

(2011) M. Galar et al.   IEEE TRANSACTIONS ON SYSTEMS MAN AND CYBERNETICS PART C-APPLICATIONS AND RE

Mixed learning algorithms and features ensemble in hepatotoxicity prediction

(2011) Chin Yee Liew et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Adverse outcome pathways: A conceptual framework to support ecotoxicology research and risk assessment

(2010) Gerald T. Ankley et al.   ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

Ensemble-based classifiers

(2009) Lior Rokach   ARTIFICIAL INTELLIGENCE REVIEW

PubChem: a public information system for analyzing bioactivities of small molecules

(2009) Y. Wang et al.   NUCLEIC ACIDS RESEARCH