Ulf Norinder

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.

Ingår i Digital Discovery, s. 1761-1775, 2024

• DOI för 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.

Ingår i Journal of Cheminformatics, 2024

• DOI för CPSign: Conformal Prediction for Cheminformatics Modeling
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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.

Ingår i Chemical Research in Toxicology, s. 53-65, 2023

• DOI för 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.

Ingår i Journal of Chemical Information and Modeling, s. 6323-6335, 2022

• DOI för Identifying Novel Inhibitors for Hepatic Organic Anion Transporting Polypeptides by Machine Learning-Based Virtual Screening.
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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.

Ingår i Scientific Reports, 2022

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

Ingår i Digital Discovery, s. 1761-1775, 2024

• DOI för A methodology to correctly assess the applicability domain of cell membrane permeability predictors for cyclic peptides
• Ladda ner fulltext (pdf) av A methodology to correctly assess the applicability domain of cell membrane permeability predictors for cyclic peptides

CPSign: Conformal Prediction for Cheminformatics Modeling

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

Ingår i Journal of Cheminformatics, 2024

• DOI för CPSign: Conformal Prediction for Cheminformatics Modeling
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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.

Ingår i Chemical Research in Toxicology, s. 53-65, 2023

• DOI för 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.

Ingår i Journal of Chemical Information and Modeling, s. 6323-6335, 2022

• DOI för Identifying Novel Inhibitors for Hepatic Organic Anion Transporting Polypeptides by Machine Learning-Based Virtual Screening.
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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.

Ingår i Scientific Reports, 2022

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

Ingår i Pharmaceuticals, 2021

• DOI för Predicting the Skin Sensitization Potential of Small Molecules with Machine Learning Models Trained on Biologically Meaningful Descriptors
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Deep Learning-Based Conformal Prediction of Toxicity

Zhang, Jin; Norinder, Ulf; Svensson, Fredrik

Ingår i Journal of Chemical Information and Modeling, s. 2648-2657, 2021

• DOI för Deep Learning-Based Conformal Prediction of Toxicity

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.

Ingår i Chemical Research in Toxicology, s. 330-344, 2021

• DOI för Skin Doctor CP: Conformal Prediction of the Skin Sensitization Potential of Small Organic Molecules
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Synergy conformal prediction applied to large-scale bioactivity datasets and in federated learning

Norinder, Ulf; Spjuth, Ola; Svensson, Fredrik

Ingår i Journal of Cheminformatics, 2021

• DOI för Synergy conformal prediction applied to large-scale bioactivity datasets and in federated learning
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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.

Ingår i Journal of Cheminformatics, 2021

• DOI för Assessing the calibration in toxicological in vitro models with conformal prediction
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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

Ingår i Chemical Research in Toxicology, s. 656-668, 2021

• DOI för 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

Ingår i Journal of Chemical Information and Modeling, s. 2830-2837, 2020

• DOI för Using Predicted Bioactivity Profiles to Improve Predictive Modeling

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

Norinder, Ulf; Bostrom, Henrik

Ingår i Journal of Molecular Modeling, s. 2679-2685, 2013

• DOI för 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

Ingår i Intelligent Data Analysis, s. 327-341, 2013

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

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.

Ingår i Journal of Medicinal Chemistry, s. 4740-4763, 2012

• DOI för 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

Ingår i Journal of chemical information and modeling, s. 686-695, 2012

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

Benchmarking Variable Selection in QSAR

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

Ingår i Molecular Informatics, s. 173-179, 2012

• DOI för Benchmarking Variable Selection in QSAR

Introducing uncertainty in predictive modeling: Friend or foe?

Norinder, Ulf; Boström, H.

Ingår i Journal of Chemical Information and Modeling, s. 2815-2822, 2012

• DOI för 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.

Ingår i Journal of Pharmaceutical Sciences, s. 3763-3772, 2011

• DOI för 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

Ingår i Journal of Chemical Information and Modeling, s. 677-689, 2010

• DOI för 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.

Ingår i Pharmaceutical research, s. 1816-1831, 2009

• DOI för 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.

Ingår i Journal of Medicinal Chemistry, s. 3275-3287, 2008

• DOI för 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.

Ingår i Neurobiology of Aging, s. 1423-1433, 2008

• DOI för 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.

Ingår i Journal of Pharmacology and Experimental Therapeutics, s. 19-30, 2007

• DOI för 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.

Ingår i J Med Chem, s. 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.

Ingår i J Chem Inf Comput Sci, s. 1477-88, 2004

Predicting With Confidence: Using Conformal Prediction in Drug Discovery

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

Ingår i Journal of Pharmaceutical Sciences, s. 42-49, 2021

• DOI för Predicting With Confidence: Using Conformal Prediction in Drug Discovery
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