L. Carlsson

发表

Circular fingerprints: flexible molecular descriptors with applications from physical chemistry to ADME.

A. Bender, Robert C Glem, C. H. Arnby, 2006, IDrugs : the investigational drugs journal.

Retrain or not retrain: Conformal test martingales for change-point detection pdf

Alexander Gammerman, Lars Carlsson, Vladimir Vovk, 2021, COPA.

Applying Mondrian Cross-Conformal Prediction to Estimate Prediction Confidence on Large Imbalanced Bioactivity Datasets

L. Carlsson, O. Engkvist, U. Norinder, 2017, bioRxiv.

Stereo Signature Molecular Descriptor

Lars Carlsson, Pablo Carbonell, Jean-Loup Faulon, 2013, J. Chem. Inf. Model..

Conformal Regression for QSAR Modelling – Quantifying Prediction Uncertainty

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

Conformal calibration

A. Gammerman, V. Vovk, Zhiyuan Luo, 2020 .

Transformer-based conformal predictors for paraphrase detection

A. Gammerman, K. Nguyen, Zhiyuan Luo, 2021, COPA.

Excape WP 1 . Conformal Predictors

A. Gammerman, V. Vovk, Zhiyuan Luo, 2015 .

Exploring in silico prediction of the unbound brain-to-plasma drug concentration ratio: model validation, renewal, and interpretation.

Jonna C. Stålring, L. Carlsson, O. Engkvist, 2015, Journal of pharmaceutical sciences.

CHEMOINFORMATICS AND BEYOND

Scott Boyer, Lars Carlsson, Samuel Andersson, 2013 .

Deconvoluting Kinase Inhibitor Induced Cardiotoxicity

Godfrey L. Smith, Clay W Scott, Jonna C. Stålring, 2017, Toxicological sciences : an official journal of the Society of Toxicology.

Uncertainty Estimation for Single-cell Label Transfer

K. Nguyen, Zhiyuan Luo, L. Carlsson, 2022, COPA.

Robust Gas Demand Forecasting With Conformal Prediction

K. Nguyen, L. Carlsson, Henrik Boström, 2022 .

Quantitative sequence-activity models (QSAM)--tools for sequence design.

S Wold, S. Wold, L. Carlsson, 1993, Nucleic acids research.

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

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

ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomics

Lars Carlsson, Jörg K. Wegner, Thomas J. Ashby, 2017, Journal of Cheminformatics.

Erratum to: The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching

O. Spjuth, C. Steinbeck, L. Carlsson, 2017, Journal of Cheminformatics.

Reaction Site Mapping of Xenobiotic Biotransformations

Scott Boyer, Lars Carlsson, James Smith, 2007, J. Chem. Inf. Model..

Scaling Predictive Modeling in Drug Development with Cloud Computing

Ola Spjuth, Lars Carlsson, Jonathan Alvarsson, 2015, J. Chem. Inf. Model..

The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching

Egon L. Willighagen, Ola Spjuth, Rajarshi Guha, 2017, Journal of Cheminformatics.

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..

The application of conformal prediction to the drug discovery process

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

Aggregated Conformal Prediction

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

How Experimental Errors Influence Drug Metabolism and Pharmacokinetic QSAR/QSPR Models

Mark C. Wenlock, Lars A. Carlsson, L. Carlsson, 2015, J. Chem. Inf. Model..

Use of historic metabolic biotransformation data as a means of anticipating metabolic sites using MetaPrint2D and Bioclipse

Ola Spjuth, Scott Boyer, Lars Carlsson, 2010, BMC Bioinformatics.

Assessment of Machine Learning Reliability Methods for Quantifying the Applicability Domain of QSAR Regression Models

Scott Boyer, Blaz Zupan, Lars Carlsson, 2014, J. Chem. Inf. Model..

Prediction of Metabolic Transformations using Cross Venn-ABERS Predictors

Ola Spjuth, Lars Carlsson, Paolo Toccaceli, 2017, COPA.

Benchmarking Study of Parameter Variation When Using Signature Fingerprints Together with Support Vector Machines

Ola Spjuth, Lars Carlsson, Jonathan Alvarsson, 2014, J. Chem. Inf. Model..

State-of-the-art Tools for Computational Site of Metabolism Predictions: Comparative Analysis, Mechanistical Insights, and Future Applications

Lars Carlsson, Anders Broo, Ulrik Jurva, 2007, Drug metabolism reviews.

Choosing Feature Selection and Learning Algorithms in QSAR

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

AZOrange - High performance open source machine learning for QSAR modeling in a graphical programming environment

Scott Boyer, Lars Carlsson, Pedro Almeida, 2011, J. Cheminformatics.

Ligand-Based Target Prediction with Signature Fingerprints

Ola Spjuth, Lars Carlsson, Jonathan Alvarsson, 2014, J. Chem. Inf. Model..

Benchmarking Variable Selection in QSAR

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

Evaluation of updating strategies for conformal predictive systems in the presence of extreme events

Ernst Ahlberg Helgee, L. Carlsson, Henrik Boström, 2021, COPA.

Improving machine learning in early drug discovery

Lars Carlsson, Ernst Ahlberg Helgee, Claus Bendtsen, 2017, Annals of Mathematics and Artificial Intelligence.

Integrated Decision Support for Assessing Chemical Liabilities

Ola Spjuth, Scott Boyer, Lars Carlsson, 2011, J. Chem. Inf. Model..

Application of Conformal Prediction in QSAR

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

Conformal Prediction in Learning Under Privileged Information Paradigm with Applications in Drug Discovery

Niharika Gauraha, Ola Spjuth, Lars Carlsson, 2018, 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..

Application of Bioactivity Profile-Based Fingerprints for Building Machine Learning Models

Lars Carlsson, Ola Engkvist, Günter Klambauer, 2018, J. Chem. Inf. Model..

Combining Prediction Intervals on Multi-Source Non-Disclosed Regression Datasets pdf

Niharika Gauraha, Ola Spjuth, Lars Carlsson, 2019, COPA.

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

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

The application of conformal prediction to the drug discovery process

L. Carlsson, S. Boyer, U. Norinder, 2015, Annals of Mathematics and Artificial Intelligence.

Current application of conformal prediction in drug discovery

Ernst Ahlberg Helgee, L. Carlsson, C. Bendtsen, 2017, Annals of Mathematics and Artificial Intelligence.

Interpretation of Conformal Prediction Classification Models

Ola Spjuth, Lars Carlsson, Ernst Ahlberg Helgee, 2015, SLDS.

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.

Interpretation of Nonlinear QSAR Models Applied to Ames Mutagenicity Data

Scott Boyer, Lars Carlsson, Ernst Ahlberg Helgee, 2009, J. Chem. Inf. Model..

Beyond the Scope of Free-Wilson Analysis. 2 Can Distance Encoded R-Group Fingerprints Provide Interpretable Nonlinear Models?

Lars Carlsson, Hongming Chen, Mats Eriksson, 2014, J. Chem. Inf. Model..

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

L. Carlsson, U. Norinder, Hongming Chen, 2013, Journal of Chemical Information and Modeling.

Exploring in silico prediction of the unbound brain-to-plasma drug concentration ratio: model validation, renewal, and interpretation.

Jonna C. Stålring, L. Carlsson, O. Engkvist, 2015, Journal of pharmaceutical sciences.

Conformal Regression for QSAR Modelling – Quantifying Prediction Uncertainty

O. Spjuth, A. Bender, L. Carlsson, 2018 .

Choosing Feature Selection and Learning Algorithms in QSAR

L. Carlsson, S. Boyer, U. Norinder, 2014, J. Chem. Inf. Model..

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.

Venn-Abers predictors for improved compound iterative screening in drug discovery

Thierry Kogej, Lars Carlsson, Ola Engkvist, 2018, COPA.

Application of Bioactivity Profile-Based Fingerprints for Building Machine Learning Models

L. Carlsson, G. Klambauer, Andreas Mayr, 2018, J. Chem. Inf. Model..

Open source drug discovery with bioclipse.

Ola Spjuth, Valentin Georgiev, Lars Carlsson, 2012, Current topics in medicinal chemistry.