Ulf Norinder

发表

Aggregated Conformal Prediction

Lars Carlsson, Martin Eklund, Ulf Norinder, 2014, AIAI Workshops.

Benchmarking Variable Selection in QSAR

Scott Boyer, Lars Carlsson, Ulf Norinder, 2012, Molecular informatics.

Using Predicted Bioactivity Profiles to Improve Predictive Modeling

Ola Spjuth, Fredrik Svensson, Ulf Norinder, 2020, J. Chem. Inf. Model..

Predicting skin sensitizers with confidence – using conformal prediction to determine applicability domain of GARD

Ulf Norinder, Malin Lindstedt, Henrik J. Johansson, 2018 .

Prediction of Polar Surface Area and Drug Transport Processes Using Simple Parameters and PLS Statistics

Ulf Norinder, Thomas Österberg, U. Norinder, 2000, J. Chem. Inf. Comput. Sci..

Using Conformal Prediction to Prioritize Compound Synthesis in Drug Discovery

Lars Carlsson, Henrik Boström, Tuve Löfström, 2017, COPA.

Beyond the Scope of Free-Wilson Analysis: Building Interpretable QSAR Models with Machine Learning Algorithms

Lars Carlsson, Ulf Norinder, Hongming Chen, 2013, J. Chem. Inf. Model..

Correction to "Using Predicted Bioactivity Profiles to Improve Predictive Modeling".

Ola Spjuth, Fredrik Svensson, Ulf Norinder, 2020, Journal of chemical information and modeling.

Pre-Processing Structured Data for Standard Machine Learning Algorithms by Supervised Graph Propositionalization - A Case Study with Medicinal Chemistry Datasets

Henrik Boström, Ulf Norinder, Thashmee Karunaratne, 2010, 2010 Ninth International Conference on Machine Learning and Applications.

Application of Conformal Prediction in QSAR

Scott Boyer, Lars Carlsson, Martin Eklund, 2012, AIAI.

Multitask Modeling with Confidence Using Matrix Factorization and Conformal Prediction

Ulf Norinder, Fredrik Svensson, 2019, J. Chem. Inf. Model..

Generating Comprehensible QSAR Models

Ulf Johansson, Ulf Norinder, Cecilia Sönströd, 2009 .

3-D QSAR analysis of steroid/protein interactions: The use of difference maps

Ulf Norinder, 1991, J. Comput. Aided Mol. Des..

Support vector machine models in drug design: applications to drug transport processes and QSAR using simplex optimisations and variable selection

Ulf Norinder, U. Norinder, 2003, Neurocomputing.

Two personal perspectives on a key issue in contemporary 3D QSAR

Ulf Norinder, Robert D. Clark, Robert D Clark, 2012 .

Applying Mondrian Cross-Conformal Prediction To Estimate Prediction Confidence on Large Imbalanced Bioactivity Data Sets.

Lars Carlsson, Ulf Norinder, Ola Engkvist, 2017, Journal of chemical information and modeling.

Improvement of quantitative structure–activity relationship (QSAR) tools for predicting Ames mutagenicity: outcomes of the Ames/QSAR International Challenge Project

Alessandro Giuliani, Emilio Benfenati, Ulf Norinder, 2018, Mutagenesis.

The Trade-Off between Accuracy and Comprehensibility for Predictive In Silico Modeling

Henrik Boström, Ulf Johansson, Ulf Norinder, 2011 .

Maximizing gain in high-throughput screening using conformal prediction

Andreas Bender, Ulf Norinder, Avid M. Afzal, 2018, Journal of Cheminformatics.

Predicting with confidence: Using conformal prediction in drug discovery.

Ola Spjuth, Jonathan Alvarsson, Ulf Norinder, 2020, Journal of pharmaceutical sciences.

Maximizing Gain in HTS Screening Using Conformal Prediction

Andreas Bender, Ulf Norinder, Avid M. Afzal, 2017, COPA.

LightGBM: An Effective and Scalable Algorithm for Prediction of Chemical Toxicity-Application to the Tox21 and Mutagenicity Data Sets

Fredrik Svensson, Ulf Norinder, Jin Zhang, 2019, J. Chem. Inf. Model..

Automated QSAR with a Hierarchy of Global and Local Models

Ulf Norinder, David J Wood, Sarah L. Rodgers, 2011, Molecular informatics.

Experimental design based 3-D QSAR analysis of steroid-protein interactions: Application to human CBG complexes

Ulf Norinder, U. Norinder, 1990, J. Comput. Aided Mol. Des..

The INFUSIS Project: Data and Text Mining for In Silico Modeling

Henrik Boström, Sorel Muresan, Tuve Löfström, 2010 .

Trade-off between accuracy and interpretability for predictive in silico modeling.

Henrik Boström, Ulf Johansson, Ulf Norinder, 2011, Future medicinal chemistry.

Evaluating parameters for ligand-based modeling with random forest on sparse data sets

Ola Spjuth, Jonathan Alvarsson, Ulf Norinder, 2018, Journal of Cheminformatics.

A PLS QSAR analysis using 3D generated aromatic descriptors of principal property type: Application to some dopamine D2 benzamide antagonists

Ulf Norinder, U. Norinder, 1993, J. Comput. Aided Mol. Des..

Refinement of Catalyst hypotheses using simplex optimisation

Ulf Norinder, U. Norinder, 2000, J. Comput. Aided Mol. Des..

QSAR with experimental and predictive distributions: an information theoretic approach for assessing model quality

Lars Carlsson, Martin Eklund, Ulf Norinder, 2013, Journal of Computer-Aided Molecular Design.

The application of conformal prediction to the drug discovery process

Scott Boyer, Lars Carlsson, Martin Eklund, 2013, Annals of Mathematics and Artificial Intelligence.

Introducing Conformal Prediction in Predictive Modeling. A Transparent and Flexible Alternative to Applicability Domain Determination

Scott Boyer, Lars Carlsson, Martin Eklund, 2014, J. Chem. Inf. Model..

Using Feature Selection with Bagging and Rule Extraction in Drug Discovery

Henrik Boström, Tuve Löfström, Ulf Johansson, 2010 .

Evaluation of Quantitative Structure-Activity Relationship Modeling Strategies: Local and Global Models

Scott Boyer, Lars Carlsson, Ulf Norinder, 2010, J. Chem. Inf. Model..

Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs

Ulf Norinder, Kristina Luthman, Christel A. S. Bergström, 2003, J. Chem. Inf. Comput. Sci..

Introducing conformal prediction in predictive modeling for regulatory purposes. A transparent and flexible alternative to applicability domain determination.

Scott Boyer, Lars Carlsson, Martin Eklund, 2015, Regulatory toxicology and pharmacology : RTP.

Evaluating Ensembles on QSAR Classification

Tuve Löfström, Ulf Johansson, Ulf Norinder, 2009 .

Conformal Prediction in Spark: Large-Scale Machine Learning with Confidence

Ola Spjuth, Lars Carlsson, Marco Capuccini, 2015, 2015 IEEE/ACM 2nd International Symposium on Big Data Computing (BDC).

Choosing Feature Selection and Learning Algorithms in QSAR

Scott Boyer, Lars Carlsson, Martin Eklund, 2014, J. Chem. Inf. Model..

Conformal Regression for Quantitative Structure-Activity Relationship Modeling - Quantifying Prediction Uncertainty

Ola Spjuth, Isidro Cortes-Ciriano, Lars Carlsson, 2018, J. Chem. Inf. Model..

Global and Local Computational Models for Aqueous Solubility Prediction of Drug-Like Molecules

Ulf Norinder, Kristina Luthman, Christel A. S. Bergström, 2004, J. Chem. Inf. Model..

Comprehensible Models for Predicting Molecular Interaction with Heart-Regulating Genes

Henrik Boström, Ulf Johansson, Ulf Norinder, 2008, 2008 Seventh International Conference on Machine Learning and Applications.

Conformal Prediction for Ecotoxicology and Implications for Regulatory Decision-Making

Fredrik Svensson, Ulf Norinder, F. Svensson, 2020, Methods in Pharmacology and Toxicology.

Development and validation of computational models for predicting oxidative stress responses using comprehensive series of drug-like compounds

Ulf Norinder, Serena Manganelli, Alessandra Roncaglioni, 2018 .

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

Henrik Boström, Ulf Norinder, Thashmee Karunaratne, 2013, Intell. Data Anal..

Pin-pointing concept descriptions

Henrik Boström, Ulf Johansson, Ulf Norinder, 2010, 2010 IEEE International Conference on Systems, Man and Cybernetics.

Modelling compound cytotoxicity using conformal prediction and PubChem HTS data.

Andreas Bender, Ulf Norinder, Fredrik Svensson, 2017, Toxicology research.

On the Calibration of Aggregated Conformal Predictors

Henrik Boström, Tuve Löfström, Ulf Johansson, 2017, COPA.

Improving Screening Efficiency through Iterative Screening Using Docking and Conformal Prediction

Andreas Bender, Ulf Norinder, Fredrik Svensson, 2017, J. Chem. Inf. Model..

Utilizing Information on Uncertainty for In Silico Modeling using Random Forests

Henrik Boström, Ulf Norinder, Henrik Boström, 2009 .

Introducing Uncertainty in Predictive Modeling - Friend or Foe?

Henrik Boström, Ulf Norinder, Henrik Boström, 2012, J. Chem. Inf. Model..

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

Ulf Norinder, Mats Svensson, Ya-Wen Hsiao, 2012, J. Chem. Inf. Model..

Conformal Prediction Classification of a Large Data Set of Environmental Chemicals from ToxCast and Tox21 Estrogen Receptor Assays.

Scott Boyer, Ulf Norinder, 2016, Chemical research in toxicology.

Predicting skin sensitizers with confidence - Using conformal prediction to determine applicability domain of GARD.

Ulf Norinder, Malin Lindstedt, Andy Forreryd, 2018, Toxicology in vitro : an international journal published in association with BIBRA.

ChemBioSim Recalibration: Twelve Preprocessed ChEMBL Data Sets

Ulf Norinder, Fredrik Svensson, Johannes Kirchmair, 2021 .

ChemBioSim: Enhancing Conformal Prediction of In Vivo Toxicity by Use of Predicted Bioactivities

Ulf Norinder, Johannes Kirchmair, Andrea Volkamer, 2021, J. Chem. Inf. Model..

An approach to benchmark fraud detection algorithms in the COVID-19 era

Ulf Norinder, Miroslawa Alunowska Figueroa, Daniel Turner-Szymkiewicz, 2021, Revista Latinoamericana de Economía y Sociedad Digital.

Deep Learning-Based Conformal Prediction of Toxicity

Ulf Norinder, Fredrik Svensson, Jin Zhang, 2021, J. Chem. Inf. Model..

Assessing the calibration in toxicological in vitro models with conformal prediction

Niharika Gauraha, Ola Spjuth, Ulf Norinder, 2021, Journal of Cheminformatics.

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

Ola Spjuth, Ulf Norinder, Fredrik Svensson, 2021, Journal of Cheminformatics.

Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs.

Ulf Norinder, Kristina Luthman, Per Artursson, 2003 .

Theoretical Descriptors of Nucleic Acid Bases. Application to DNA Promoter Sequences

Ulf Norinder, JÃ¶rgen Jonsson, 1994 .

Experimental and Computational Screening Models for Prediction of Aqueous Drug Solubility

Ulf Norinder, Kristina Luthman, Christel A. S. Bergström, 2002, Pharmaceutical Research.

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

Ruili Huang, Scott Boyer, Xin Hu, 2020, Environmental health perspectives.

QSAR on Substituted Salicylamides Using with Implementation of 3D MEP Descriptors

Ulf Norinder, Thomas Högberg, 1991 .

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

Ulf Norinder, Christel A. S. Bergström, Christel A S Bergström, 2007, Journal of Pharmacology and Experimental Therapeutics.

Predicting Ames Mutagenicity Using Conformal Prediction in the Ames/QSAR International Challenge Project

Lars Carlsson, Ulf Norinder, Ernst Ahlberg, 2018, Mutagenesis.

Structural and conformational determinants of macrocycle cell permeability.

Ulf Norinder, Christian Tyrchan, Giovanni Muncipinto, 2016, Nature chemical biology.

Conformal Regression for QSAR Modelling – Quantifying Prediction Uncertainty

Ola Spjuth, Isidro Cortes-Ciriano, Lars Carlsson, 2018 .

Recent Progress in CoMFA Methodology and Related Techniques

Ulf Norinder, U. Norinder, 1998 .

Descriptors for amino acids using MolSurf parametrization

Ulf Norinder, Peter Svensson, 1998 .

Predicting the Rate of Skin Penetration Using an Aggregated Conformal Prediction Framework.

Ulf Norinder, Martin Lindh, Anders Karlén, 2017, Molecular pharmaceutics.

QSAR investigation of NaV1.7 active compounds using the SVM/Signature approach and the Bioclipse Modeling platform.

Ulf Norinder, U. Norinder, M. Ek, 2013, Bioorganic & medicinal chemistry letters.

Ulf Norinder, Eric Westman, Lars-Olof Wahlund, 2008, Neurobiology of Aging.

Prediction of Polar Surface Area and Drug Transport Processes Using Simple Parameters and PLS Statistics.

Ulf Norinder, Thomas Oesterberg, 2001 .

Prediction of ADMET Properties

Ulf Norinder, Christel A. S. Bergström, Christel A S Bergström, 2006, ChemMedChem.

Theoretical amino acid descriptors. Application to bradykinin potentiating peptides

Ulf Norinder, U. Norinder, 1991, Peptides.

Binary classification of imbalanced datasets using conformal prediction.

Scott Boyer, Ulf Norinder, S. Boyer, 2017, Journal of molecular graphics & modelling.

Single and domain mode variable selection in 3D QSAR applications

Ulf Norinder, U. Norinder, 1996 .

Predicting Aromatic Amine Mutagenicity with Confidence: A Case Study Using Conformal Prediction

Ulf Norinder, Glenn Myatt, Ernst Ahlberg, 2018, Biomolecules.

In silico categorization of in vivo intrinsic clearance using machine learning.

Ulf Norinder, U. Fagerholm, U. Norinder, 2013, Molecular pharmaceutics.

Creating an efficient screening model for TRPV1 agonists using conformal prediction

Ulf Norinder, Anna Forsby, Daniel Mucs, 2018 .

Theoretical Calculation and Prediction of Caco-2 Cell Permeability Using MolSurf Parametrization and PLS Statistics

Ulf Norinder, Per Artursson, P. Artursson, 1997, Pharmaceutical Research.

Identification of Novel Specific and General Inhibitors of the Three Major Human ATP-Binding Cassette Transporters P-gp, BCRP and MRP2 Among Registered Drugs

Ulf Norinder, Christel A. S. Bergström, Per Artursson, 2009, Pharmaceutical Research.

Global and Local Computational Models for Aqueous Solubility Prediction of Drug‐Like Molecules.

Ulf Norinder, Kristina Luthman, Carola M. Wassvik, 2004 .

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

Ulf Norinder, Christel A. S. Bergström, Christel A S Bergström, 2005, Journal of medicinal chemistry.

3D‐QSAR investigation of the tripos benchmark steroids and some protein‐tyrosine kinase inhibitors of styrene type using the TDQ approach

Ulf Norinder, U. Norinder, 1996 .

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

Ulf Norinder, Jacek R. Wisniewski, Per Artursson, 2012, Journal of medicinal chemistry.

Discrimination between modes of toxic action of phenols using rule based methods

Henrik Boström, Ulf Norinder, Per Lidén, 2006, Molecular Diversity.

Chemical space, diversity and activity landscape analysis of estrogen receptor binders

J. Jesús Naveja, Ulf Norinder, Daniel Mucs, 2018, RSC advances.