Ulf Norinder

Classification of industrial chemicals for respiratory chemosensory irritation using the TRPV1-expressing neuronal SH-SY5Y cell model and machine learning

Hinojosa, Maria; Johanson, Gunnar; Norinder, Ulf; Forsby, Anna

Part of Archives of Toxicology, p. 1301-1320, 2026

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Rapid Traversal of Ultralarge Chemical Space using Machine Learning Guided Docking Screens

Luttens, Andreas; Cabeza de Vaca, Israel; Sparring, Leonard; Brea, José et al.

Part of Nature Computational Science, p. 301-312, 2025

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A methodology to correctly assess the applicability domain of cell membrane permeability predictors for cyclic peptides

Geylan, Goekce; De Maria, Leonardo; Engkvist, Ola; David, Florian et al.

Part of Digital Discovery, p. 1761-1775, 2024

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CPSign: Conformal Prediction for Cheminformatics Modeling

Arvidsson McShane, Staffan; Norinder, Ulf; Alvarsson, Jonathan; Ahlberg, Ernst et al.

Part of Journal of Cheminformatics, 2024

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

Sapounidou, Maria; Norinder, Ulf; Andersson, Patrik L.

Part of Chemical Research in Toxicology, p. 53-65, 2023

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Classification of industrial chemicals for respiratory chemosensory irritation using the TRPV1-expressing neuronal SH-SY5Y cell model and machine learning

Hinojosa, Maria; Johanson, Gunnar; Norinder, Ulf; Forsby, Anna

Part of Archives of Toxicology, p. 1301-1320, 2026

• DOI for Classification of industrial chemicals for respiratory chemosensory irritation using the TRPV1-expressing neuronal SH-SY5Y cell model and machine learning
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Rapid Traversal of Ultralarge Chemical Space using Machine Learning Guided Docking Screens

Luttens, Andreas; Cabeza de Vaca, Israel; Sparring, Leonard; Brea, José et al.

Part of Nature Computational Science, p. 301-312, 2025

• DOI for Rapid Traversal of Ultralarge Chemical Space using Machine Learning Guided Docking Screens
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A methodology to correctly assess the applicability domain of cell membrane permeability predictors for cyclic peptides

Geylan, Goekce; De Maria, Leonardo; Engkvist, Ola; David, Florian et al.

Part of Digital Discovery, p. 1761-1775, 2024

• DOI for A methodology to correctly assess the applicability domain of cell membrane permeability predictors for cyclic peptides
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CPSign: Conformal Prediction for Cheminformatics Modeling

Arvidsson McShane, Staffan; Norinder, Ulf; Alvarsson, Jonathan; Ahlberg, Ernst et al.

Part of Journal of Cheminformatics, 2024

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

Sapounidou, Maria; Norinder, Ulf; Andersson, Patrik L.

Part of Chemical Research in Toxicology, p. 53-65, 2023

• DOI for Predicting Endocrine Disruption Using Conformal Prediction-A Prioritization Strategy to Identify Hazardous Chemicals with Confidence
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Identifying Novel Inhibitors for Hepatic Organic Anion Transporting Polypeptides by Machine Learning-Based Virtual Screening.

Tuerkova, Alzbeta; Bongers, Brandon J; Norinder, Ulf; Ungvári, Orsolya et al.

Part of Journal of Chemical Information and Modeling, p. 6323-6335, 2022

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Studying and mitigating the effects of data drifts on ML model performance at the example of chemical toxicity data

Morger, Andrea; de Lomana, Marina Garcia; Norinder, Ulf; Svensson, Fredrik et al.

Part of Scientific Reports, 2022

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Predicting the Skin Sensitization Potential of Small Molecules with Machine Learning Models Trained on Biologically Meaningful Descriptors

Wilm, Anke; Garcia de Lomana, Marina; Stork, Conrad; Mathai, Neann et al.

Part of Pharmaceuticals, 2021

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Deep Learning-Based Conformal Prediction of Toxicity

Zhang, Jin; Norinder, Ulf; Svensson, Fredrik

Part of Journal of Chemical Information and Modeling, p. 2648-2657, 2021

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Skin Doctor CP: Conformal Prediction of the Skin Sensitization Potential of Small Organic Molecules

Wilm, Anke; Norinder, Ulf; Agea, M. Isabel; Kops, Christina de Bruyn et al.

Part of Chemical Research in Toxicology, p. 330-344, 2021

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Assessing the calibration in toxicological in vitro models with conformal prediction

Morger, Andrea; Svensson, Fredrik; Arvidsson McShane, Staffan; Gauraha, Niharika et al.

Part of Journal of Cheminformatics, 2021

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Synergy conformal prediction applied to large-scale bioactivity datasets and in federated learning

Norinder, Ulf; Spjuth, Ola; Svensson, Fredrik

Part of Journal of Cheminformatics, 2021

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Combining In Vivo Data with In Silico Predictions for Modeling Hepatic Steatosis by Using Stratified Bagging and Conformal Prediction

Jain, Sankalp; Norinder, Ulf; Escher, Sylvia E; Zdrazil, Barbara

Part of Chemical Research in Toxicology, p. 656-668, 2021

• DOI for Combining In Vivo Data with In Silico Predictions for Modeling Hepatic Steatosis by Using Stratified Bagging and Conformal Prediction

Using Predicted Bioactivity Profiles to Improve Predictive Modeling

Norinder, Ulf; Spjuth, Ola; Svensson, Fredrik

Part of Journal of Chemical Information and Modeling, p. 2830-2837, 2020

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Representing descriptors derived from multiple conformations as uncertain features for machine learning

Norinder, Ulf; Bostrom, Henrik

Part of Journal of Molecular Modeling, p. 2679-2685, 2013

• DOI for Representing descriptors derived from multiple conformations as uncertain features for machine learning

Comparative analysis of the use of chemoinformatics-based and substructure-based descriptors for quantitative structure-activity relationship (QSAR) modeling

Karunaratne, Thashmee; Bostrom, Henrik; Norinder, Ulf

Part of Intelligent Data Analysis, p. 327-341, 2013

• DOI for Comparative analysis of the use of chemoinformatics-based and substructure-based descriptors for quantitative structure-activity relationship (QSAR) modeling

Benchmarking Variable Selection in QSAR

Eklund, Martin; Norinder, Ulf; Boyer, Scott; Carlsson, Lars

Part of Molecular Informatics, p. 173-179, 2012

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Classification of Inhibitors of Hepatic Organic Anion Transporting Polypeptides (OATPs): Influence of Protein Expression on Drug - Drug Interactions

Karlgren, Maria; Vildhede, Anna; Norinder, Ulf; Wisniewski, Jacek R. et al.

Part of Journal of Medicinal Chemistry, p. 4740-4763, 2012

• DOI for Classification of Inhibitors of Hepatic Organic Anion Transporting Polypeptides (OATPs): Influence of Protein Expression on Drug - Drug Interactions

A Pragmatic Approach Using First-Principle Methods to Address Site of Metabolism with Implications for Reactive Metabolite Formation

Hsiao, Ya-Wen; Petersson, Carl; Svensson, Mats A.; Norinder, Ulf

Part of Journal of chemical information and modeling, p. 686-695, 2012

• DOI for A Pragmatic Approach Using First-Principle Methods to Address Site of Metabolism with Implications for Reactive Metabolite Formation

Introducing uncertainty in predictive modeling: Friend or foe?

Norinder, Ulf; Boström, H.

Part of Journal of Chemical Information and Modeling, p. 2815-2822, 2012

• DOI for Introducing uncertainty in predictive modeling: Friend or foe?

Structural Features Determining the Intestinal Epithelial Permeability and Efflux of Novel HIV-1 Protease Inhibitors

Lazorova, Lucia; Hubatsch, Ina; Ekegren, Jenny K.; Gising, Johan et al.

Part of Journal of Pharmaceutical Sciences, p. 3763-3772, 2011

• DOI for Structural Features Determining the Intestinal Epithelial Permeability and Efflux of Novel HIV-1 Protease Inhibitors

Evaluation of quantitative structure-activity relationship modeling strategies: local and global models

Helgee, Ernst Ahlberg; Carlsson, Lars; Boyer, Scott; Norinder, Ulf

Part of Journal of Chemical Information and Modeling, p. 677-689, 2010

• DOI for Evaluation of quantitative structure-activity relationship modeling strategies: local and global models

Identification of novel specific and general inhibitors of the three major human ATP-binding cassette transporters P-gp, BCRP and MRP2 among registered drugs

Matsson, Pär; Pedersen, Jenny M; Norinder, Ulf; Bergström, Christel A S et al.

Part of Pharmaceutical research, p. 1816-1831, 2009

• DOI for Identification of novel specific and general inhibitors of the three major human ATP-binding cassette transporters P-gp, BCRP and MRP2 among registered drugs

Prediction and identification of drug interactions with the human ATP-binding cassette transporter multidrug-resistance associated protein 2 (MRP2; ABCC2)

Pedersen, Jenny; Matsson, Pär; Norinder, Ulf; Bergström, Christel A. S. et al.

Part of Journal of Medicinal Chemistry, p. 3275-3287, 2008

• DOI for Prediction and identification of drug interactions with the human ATP-binding cassette transporter multidrug-resistance associated protein 2 (MRP2; ABCC2)

Age related changes in brain metabolites observed by 1H MRS in APP/PS1 mice

Oberg, Johanna; Spenger, Christian; Wang, Fu-Hua; Andersson, Anders et al.

Part of Neurobiology of Aging, p. 1423-1433, 2008

• DOI for Age related changes in brain metabolites observed by 1H MRS in APP/PS1 mice

A Global Drug Inhibition Pattern for the Human ATP-Binding Cassette Transporter Breast Cancer Resistance Protein (ABCG2)

Matsson, Pär; Englund, Gunilla; Ahlin, Gustav; Bergström, Christel A. S. et al.

Part of Journal of Pharmacology and Experimental Therapeutics, p. 19-30, 2007

• DOI for A Global Drug Inhibition Pattern for the Human ATP-Binding Cassette Transporter Breast Cancer Resistance Protein (ABCG2)

Exploring the role of different drug transport routes in permeability screening.

Matsson, Pär; Bergström, Christel A S; Nagahara, Naoki; Tavelin, Staffan et al.

Part of J Med Chem, p. 604-13, 2005

Global and local computational models for aqueous solubility prediction of drug-like molecules.

Bergström, Christel A S; Wassvik, Carola M; Norinder, Ulf; Luthman, Kristina et al.

Part of J Chem Inf Comput Sci, p. 1477-88, 2004

Predicting With Confidence: Using Conformal Prediction in Drug Discovery

Alvarsson, Jonathan; Arvidsson McShane, Staffan; Norinder, Ulf; Spjuth, Ola

Part of Journal of Pharmaceutical Sciences, p. 42-49, 2021

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