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2020 – today
- 2022
[j31]Alzbeta Türková
, Brandon J. Bongers, Ulf Norinder, Orsolya Ungvári, Virág Székely, Andrey Tarnovskiy, Gergely Szakács, Csilla Özvegy-Laczka, Gerard J. P. van Westen, Barbara Zdrazil:
Identifying Novel Inhibitors for Hepatic Organic Anion Transporting Polypeptides by Machine Learning-Based Virtual Screening. J. Chem. Inf. Model. 62(24): 6323-6335 (2022)- 2021
- [j30]Andrea Morger, Fredrik Svensson, Staffan Arvidsson McShane, Niharika Gauraha, Ulf Norinder, Ola Spjuth, Andrea Volkamer:
Assessing the calibration in toxicological in vitro models with conformal prediction. J. Cheminformatics 13(1): 35 (2021) - [j29]Ulf Norinder, Ola Spjuth, Fredrik Svensson:
Synergy conformal prediction applied to large-scale bioactivity datasets and in federated learning. J. Cheminformatics 13(1): 77 (2021) - [j28]Jin Zhang, Ulf Norinder, Fredrik Svensson:
Deep Learning-Based Conformal Prediction of Toxicity. J. Chem. Inf. Model. 61(6): 2648-2657 (2021) - [j27]Marina Garcia de Lomana, Andrea Morger, Ulf Norinder, Roland Buesen, Robert Landsiedel, Andrea Volkamer, Johannes Kirchmair, Miriam Mathea:
ChemBioSim: Enhancing Conformal Prediction of In Vivo Toxicity by Use of Predicted Bioactivities. J. Chem. Inf. Model. 61(7): 3255-3272 (2021) - 2020
- [j26]Ulf Norinder, Ola Spjuth, Fredrik Svensson:
Using Predicted Bioactivity Profiles to Improve Predictive Modeling. J. Chem. Inf. Model. 60(6): 2830-2837 (2020) - [j25]Ulf Norinder, Ola Spjuth, Fredrik Svensson:
Correction to "Using Predicted Bioactivity Profiles to Improve Predictive Modeling". J. Chem. Inf. Model. 60(12): 6722 (2020)
2010 – 2019
- 2019
- [j24]Ulf Norinder, Fredrik Svensson:
Multitask Modeling with Confidence Using Matrix Factorization and Conformal Prediction. J. Chem. Inf. Model. 59(4): 1598-1604 (2019) - [j23]Jin Zhang, Daniel Mucs, Ulf Norinder, Fredrik Svensson:
LightGBM: An Effective and Scalable Algorithm for Prediction of Chemical Toxicity-Application to the Tox21 and Mutagenicity Data Sets. J. Chem. Inf. Model. 59(10): 4150-4158 (2019) - 2018
- [j22]Fredrik Svensson, Avid M. Afzal, Ulf Norinder, Andreas Bender:
Maximizing gain in high-throughput screening using conformal prediction. J. Cheminformatics 10(1): 7:1-7:10 (2018) - [j21]Alexander Kensert, Jonathan Alvarsson, Ulf Norinder, Ola Spjuth:
Evaluating parameters for ligand-based modeling with random forest on sparse data sets. J. Cheminformatics 10(1): 49:1-49:10 (2018) - [j20]Fredrik Svensson, Natália Aniceto, Ulf Norinder, Isidro Cortes-Ciriano, Ola Spjuth, Lars Carlsson, Andreas Bender:
Conformal Regression for Quantitative Structure-Activity Relationship Modeling - Quantifying Prediction Uncertainty. J. Chem. Inf. Model. 58(5): 1132-1140 (2018) - 2017
- [j19]Fredrik Svensson, Ulf Norinder, Andreas Bender:
Improving Screening Efficiency through Iterative Screening Using Docking and Conformal Prediction. J. Chem. Inf. Model. 57(3): 439-444 (2017) - [c9]Ulf Norinder, Fredrik Svensson, Avid M. Afzal, Andreas Bender:
Maximizing Gain in HTS Screening Using Conformal Prediction. COPA 2017: 103-117 - [c8]Henrik Linusson, Ulf Norinder, Henrik Boström, Ulf Johansson, Tuve Löfström:
On the Calibration of Aggregated Conformal Predictors. COPA 2017: 154-173 - [c7]Ernst Ahlberg, Susanne Winiwarter, Henrik Boström, Henrik Linusson, Tuve Löfström, Ulf Norinder, Ulf Johansson, Ola Engkvist, Oscar Hammar, Claus Bendtsen, Lars Carlsson:
Using Conformal Prediction to Prioritize Compound Synthesis in Drug Discovery. COPA 2017: 174-184 - 2015
- [j18]Martin Eklund, Ulf Norinder, Scott Boyer, Lars Carlsson:
The application of conformal prediction to the drug discovery process. Ann. Math. Artif. Intell. 74(1-2): 117-132 (2015) - [c6]Marco Capuccini, Lars Carlsson, Ulf Norinder, Ola Spjuth:
Conformal Prediction in Spark: Large-Scale Machine Learning with Confidence. BDC 2015: 61-67 - 2014
- [j17]Martin Eklund, Ulf Norinder, Scott Boyer, Lars Carlsson:
Choosing Feature Selection and Learning Algorithms in QSAR. J. Chem. Inf. Model. 54(3): 837-843 (2014) - [j16]Ulf Norinder, Lars Carlsson, Scott Boyer, Martin Eklund:
Introducing Conformal Prediction in Predictive Modeling. A Transparent and Flexible Alternative to Applicability Domain Determination. J. Chem. Inf. Model. 54(6): 1596-1603 (2014) - [c5]Lars Carlsson, Martin Eklund, Ulf Norinder:
Aggregated Conformal Prediction. AIAI Workshops 2014: 231-240 - 2013
- [j15]Thashmee Karunaratne, Henrik Boström, Ulf Norinder:
Comparative analysis of the use of chemoinformatics-based and substructure-based descriptors for quantitative structure-activity relationship (QSAR) modeling. Intell. Data Anal. 17(2): 327-341 (2013) - [j14]David J. Wood, Lars Carlsson, Martin Eklund, Ulf Norinder, Jonna C. Stålring:
QSAR with experimental and predictive distributions: an information theoretic approach for assessing model quality. J. Comput. Aided Mol. Des. 27(3): 203-219 (2013) - [j13]Hongming Chen, Lars Carlsson, Mats Eriksson, Péter L. Várkonyi, Ulf Norinder, Ingemar Nilsson:
Beyond the Scope of Free-Wilson Analysis: Building Interpretable QSAR Models with Machine Learning Algorithms. J. Chem. Inf. Model. 53(6): 1324-1336 (2013) - 2012
- [j12]Ya-Wen Hsiao, Carl Petersson, Mats Svensson, Ulf Norinder:
A Pragmatic Approach Using First-Principle Methods to Address Site of Metabolism with Implications for Reactive Metabolite Formation. J. Chem. Inf. Model. 52(3): 686-695 (2012) - [j11]Ulf Norinder, Henrik Boström:
Introducing Uncertainty in Predictive Modeling - Friend or Foe? J. Chem. Inf. Model. 52(11): 2815-2822 (2012) - [c4]Martin Eklund, Ulf Norinder, Scott Boyer, Lars Carlsson:
Application of Conformal Prediction in QSAR. AIAI (2) 2012: 166-175 - 2010
- [j10]Ernst Ahlberg Helgee, Lars Carlsson, Scott Boyer, Ulf Norinder:
Evaluation of Quantitative Structure-Activity Relationship Modeling Strategies: Local and Global Models. J. Chem. Inf. Model. 50(4): 677-689 (2010) - [c3]Thashmee Karunaratne, Henrik Boström, Ulf Norinder:
Pre-Processing Structured Data for Standard Machine Learning Algorithms by Supervised Graph Propositionalization - A Case Study with Medicinal Chemistry Datasets. ICMLA 2010: 828-833 - [c2]Cecilia Sönströd, Ulf Johansson, Henrik Boström, Ulf Norinder:
Pin-pointing concept descriptions. SMC 2010: 2956-2963
2000 – 2009
- 2008
- [c1]Cecilia Sönströd, Ulf Johansson, Ulf Norinder, Henrik Boström:
Comprehensible Models for Predicting Molecular Interaction with Heart-Regulating Genes. ICMLA 2008: 559-564 - 2004
- [j9]Christel A. S. Bergström, Carola M. Wassvik, Ulf Norinder, Kristina Luthman, Per Artursson:
Global and Local Computational Models for Aqueous Solubility Prediction of Drug-Like Molecules. J. Chem. Inf. Model. 44(4): 1477-1488 (2004) - 2003
- [j8]Ulf Norinder:
Support vector machine models in drug design: applications to drug transport processes and QSAR using simplex optimisations and variable selection. Neurocomputing 55(1-2): 337-346 (2003) - [j7]Christel A. S. Bergström, Ulf Norinder, Kristina Luthman, Per Artursson:
Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci. 43(4): 1177-1185 (2003) - 2000
- [j6]Ulf Norinder:
Refinement of Catalyst hypotheses using simplex optimisation. J. Comput. Aided Mol. Des. 14(6): 545-557 (2000) - [j5]Thomas Österberg, Ulf Norinder:
Prediction of Polar Surface Area and Drug Transport Processes Using Simple Parameters and PLS Statistics. J. Chem. Inf. Comput. Sci. 40(6): 1408-1411 (2000)
1990 – 1999
- 1998
- [j4]Ulf Norinder, Peter Svensson:
Descriptors for amino acids using MolSurf parametrization. J. Comput. Chem. 19(1): 51-59 (1998) - 1993
- [j3]Ulf Norinder:
A PLS QSAR analysis using 3D generated aromatic descriptors of principal property type: Application to some dopamine D2 benzamide antagonists. J. Comput. Aided Mol. Des. 7(6): 671-682 (1993) - 1991
- [j2]Ulf Norinder:
3-D QSAR analysis of steroid/protein interactions: The use of difference maps. J. Comput. Aided Mol. Des. 5(5): 419-426 (1991) - 1990
- [j1]Ulf Norinder:
Experimental design based 3-D QSAR analysis of steroid-protein interactions: Application to human CBG complexes. J. Comput. Aided Mol. Des. 4(4): 381-389 (1990)
Coauthor Index
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