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List of works by Ulf Norinder

1,6:9,14-bismethano[16]annulene - a new bridged [4n]annulene

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

scientific article published on October 1, 1991

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

A 3D-QSAR Study of Analogs of (Z)-5-Decenyl Acetate, A Pheromone Component of the Turnip Moth, Agrotis segetum

article by Ulf Norinder et al published December 1997 in Journal of Chemical Ecology

A Note on Further use of Computer Aided Chemistry to Predict Chiral Separations in Liquid Chromatography: Selecting the Most Appropriate Derivative

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

scholarly article by Ulf Norinder published December 1993 in Journal of Computer - Aided Molecular Design

A PLS quantitative structure-activity relationship study of some monoamine oxidase inhibitors of the phenyl alkylamine type

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

scientific article published on 24 February 2012

A global drug inhibition pattern for the human ATP-binding cassette transporter breast cancer resistance protein (ABCG2).

scientific article

A proposed framework for the systematic review and integrated assessment (SYRINA) of endocrine disrupting chemicals ⬇️

scientific article

A quantitative structure-activity relationship for some dopamine D2 antagonists of benzamide type

scientific article published on 01 January 1992

A quantitative structure-activity relationship study of some substance P-related peptides A multivariate approach using PLS and variable selection

A sixfold triplet-sensitized Z/E isomerization of a π-perimeter macrocycle

A theoretical reinvestigation of the nucleic bases adenine, guanine, cytosine, thymine and uracil using AM1

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

scientific article published on 16 April 2007

Aggregated Conformal Prediction

Alterations in high-density lipoprotein proteome and function associated with persistent organic pollutants

scientific article published on 16 November 2016

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

scientific article published in 2021

An experimental design based quantitative structure-activity relationship study on beta-adrenergic blocking agents using PLS

scientific article published on December 1, 1991

Analysis of reversed-phase liquid chromatographic separations using the data-reduction methods PCR and PLS

Application of Conformal Prediction in QSAR

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

scientific article published on 19 June 2017

Automated QSAR with a Hierarchy of Global and Local Models

scientific article published on 15 November 2011

Beat-to-beat QRS amplitude variability in elite endurance athletes

scientific article published on 01 January 2000

Benchmarking Variable Selection in QSAR.

scientific article published on 08 February 2012

Beyond the scope of Free-Wilson analysis: building interpretable QSAR models with machine learning algorithms

scientific article

Binary classification of imbalanced datasets using conformal prediction.

scientific article

Calculated Molecular Properties and Multivariate Statistical Analysis

Calculated Molecular Properties and Multivariate Statistical Analysis in Absorption Prediction

Cellular accumulation and lipid binding of perfluorinated alkylated substances (PFASs) - A comparison with lysosomotropic drugs

scientific article published on 14 December 2017

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

publication published on 21 June 2021

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

Cheminformatics Explorations of Natural Products

scientific article published on 01 January 2019

Chiral separation ofN-aminoalkylsuccinimides on an ?1 - acid glycoprotein column: A quantitative structure?enantioselectivity relationship study

article published in 1991

Choosing feature selection and learning algorithms in QSAR.

scientific article published on 05 March 2014

Cis-trans photoisomerization of a p-styrylstilbene, a one- and twofold adiabatic process

scientific article published in 1990

Classification of inhibitors of hepatic organic anion transporting polypeptides (OATPs): influence of protein expression on drug-drug interactions

scientific article published on 15 May 2012

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

scientific article published on 07 February 2020

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

Comprehensible Models for Predicting Molecular Interaction with Heart-Regulating Genes

article

Computational Absorption Prediction

Computational approaches to the prediction of the blood-brain distribution

scientific article

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

scientific article

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

scholarly article published December 2015

Conformal Regression for Quantitative Structure–Activity Relationship Modeling—Quantifying Prediction Uncertainty

scientific article published on 10 May 2018

Conformal prediction to define applicability domain – A case study on predicting ER and AR binding

scientific article published on 18 April 2016

Conformational analysis of 3-methylene-1,4-pentadiene using molecular mechanics and quantum mechanical calculations

Correction: Benchmarking Variable Selection in QSAR

scholarly article by Martin Eklund et al published October 2012 in Molecular Informatics

Correlated flipping of four benzene rings in substituted [2.2.2.2]Paracyclophanetetraenes

Creating an efficient screening model for TRPV1 agonists using conformal prediction

Crystallographic, theoretical and molecular modelling studies on the conformations of the salicylamide, raclopride, a selective dopamine-D2 antagonist*

scientific article published on 01 October 1987

DNA-binding specificity of mutant glucocorticoid receptor DNA-binding domains.

scientific article published on June 1993

Descriptors for amino acids using MolSurf parametrization

Determinants for DNA-binding site recognition by the glucocorticoid receptor.

scientific article

Diatropic cyclophane dianions

scientific article published in 1984

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

article

Erratum: Structural and conformational determinants of macrocycle cell permeability

scientific article published on 01 July 2017

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

scientific article published on 11 October 2018

Evaluation of 309 molecules as inducers of CYP3A4, CYP2B6, CYP1A2, OATP1B1, OCT1, MDR1, MRP2, MRP3 and BCRP in cryopreserved human hepatocytes in sandwich culture

scientific article published on 3 September 2014

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

scientific article published in April 2010

Experimental and computational screening models for prediction of aqueous drug solubility

scientific article published on 01 February 2002

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

scientific article published in December 1990

Experimental design-based quantitative structure-toxicity relationship of some local anaesthetics using the PLS method

scientific article published on April 1, 1992

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

scientific article published on January 2005

Fluoxetine Affects Differentiation of Midbrain Dopaminergic Neurons In Vitro

scientific article published on 16 August 2018

Force field calculations on cyclophanes with unsaturated bridges

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

scientific article published on 01 July 2004

Hückel theory applied to large linear and cyclic conjugated π-systems

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

scientific article

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

scientific article published on 11 March 2022

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

scientific article published on 01 March 2019

Improving Screening Efficiency through Iterative Screening Using Docking and Conformal Prediction

scientific article published on 14 February 2017

Improving structure-based virtual screening by multivariate analysis of scoring data

scientific article

In Silico Predictions of Solubility

In silico categorization of in vivo intrinsic clearance using machine learning

scientific article published on 4 March 2013

In silico modelling of ADMET-a minireview of work from 2000 to 2004.

scientific article

Inhibition of [3H]paroxetine binding by various serotonin uptake inhibitors: structure-activity relationships

scientific article published on May 14, 1992

Intermolecular Energy Calculations on Benzylideneaniline, Salicylideneaniline, MMBA and MMSA

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

scientific article published on 2 January 2015

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

scientific article published on 21 May 2014

Introducing uncertainty in predictive modeling--friend or foe?

scientific article published on 31 October 2012

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

scientific article published on 09 October 2019

Macrocyclic π-systems with 2-symmetry as the sum of π-systems with hückel and möbius topology

Maximizing gain in high-throughput screening using conformal prediction

scientific article published on 21 February 2018

Modelling compound cytotoxicity using conformal prediction and PubChem HTS data

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

scientific article published on 01 July 2003

Multitask Modeling with Confidence Using Matrix Factorization and Conformal Prediction

scientific article published on 05 April 2019

Multivariate Free-Wilson Analysis of Some N-Alkylmorphinan-6-one Opioids Using PLS

On the Relation between the Frontier Orbitals in Small Rings, Macrocyclic Compounds, and Linear Polymers with Extended pi Systems

PLS-Based Quantitative Structure--Activity Relationship for Substituted Benzamides of Clebopride Type. Application of Experimental Design in Drug Design

scientific article published on 01 April 1992

Phosphorus Pentoxide in Organic Synthesis. XXXVII. Synthesis of 2-Amino-6-arylaminopurines

Pin-pointing concept descriptions

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

scholarly article published December 2010

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

scientific article published on 01 March 2019

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

scientific article published on 29 August 2018

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

scientific article published on 25 January 2018

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

scientific article

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

scientific article

Prediction of ADMET Properties

Prediction of ADMET Properties.

scientific article published on September 2006

Prediction of drug transport processes using simple parameters and PLS statistics. The use of ACD/logP and ACD/ChemSketch descriptors.

scientific article published in January 2001

QSAR Models for Predicting Five Levels of Cellular Accumulation of Lysosomotropic Macrocycles

scientific article published on 26 November 2019

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

scientific article published on 31 October 2012

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

article published in 1991

QSAR on substituted salicylamides

scientific article published on 01 January 1989

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

scientific article published on 16 March 2013

Quantification of Intracellular Accumulation and Retention of Lysosomotropic Macrocyclic Compounds by High-Throughput Imaging of Lysosomal Changes

scientific article published on 09 November 2018

Quantitative Structure-Property Relationships of Azurin Mutants fromPseudomonas Aeruginosa

Quantitative structure-activity relationships of some (R)-4-benzamido-5-oxopentanoic acid CCK inhibitors. A multivariate Free-Wilson approach using the PLS method

Refinement of Catalyst hypotheses using simplex optimisation

scientific article published on 01 August 2000

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

scientific article published on 12 March 2013

Resonance Energies of Unsaturated Cyclophanes with 4N and (4N + 2) Perimeters

Statistical Analysis and Modelling of Crystallization Outcomes

Structural and conformational determinants of macrocycle cell permeability

scientific article published on 17 October 2016

Structural factors of importance for 5-hydroxytryptaminergic activity. Conformational preferences and electrostatic potentials of 8-hydroxy-2-(di-n-propylamino)tetralin (8-OH-DPAT) and some related agents.

scientific article

Structural features determining the intestinal epithelial permeability and efflux of novel HIV-1 protease inhibitors

scientific article

Structural requirements for drug inhibition of the liver specific human organic cation transport protein 1.

scientific article published on 13 September 2008

Structure--Stability Relationships in Vinyl Sulfides. IV. Evaluation of the p--pi Conjugation Energies in Vinyl Sulfides and Vinyl Ethers

Structure-interaction relationships between the bile acid GCA and pharmaceuticals using multivariate data analysis and capillary electrophoresis

scientific article

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

The Use of Computer Aided Chemistry to Predict Chiral Separation in Liquid Chromatography

article published in 1987

The application of conformal prediction to the drug discovery process

The dianion of [2.2.2]paracyclophene; a 20 π-perimeter species?

article

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

Theoretical Investigation of Benzylideneaniline and Salicylideneanile: An AM1 Study

Theoretical amino acid descriptors. Application to bradykinin potentiating peptides ⬇️

scientific article published on 01 November 1991

Theoretical calculation and prediction of Caco-2 cell permeability using MolSurf parametrization and PLS statistics

scientific article published on 01 December 1997

Theoretical calculation and prediction of P-glycoprotein-interacting drugs using MolSurf parametrization and PLS statistics

scientific article

Theoretical calculation and prediction of brain-blood partitioning of organic solutes using MolSurf parametrization and PLS statistics

scientific article published in August 1998

Theoretical calculation and prediction of intestinal absorption of drugs in humans using MolSurf parametrization and PLS statistics

scientific article published on 01 April 1999

Towards grouping concepts based on new approach methodologies in chemical hazard assessment: the read-across approach of the EU-ToxRisk project

scientific article published on 28 November 2019

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

scientific article

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

article

Using Feature Selection with Bagging and Rule Extraction in Drug Discovery

Using Predicted Bioactivity Profiles to Improve Predictive Modelling

scientific article published on 06 May 2020

Whole genome microarray analysis of neural progenitor C17.2 cells during differentiation and validation of 30 neural mRNA biomarkers for estimation of developmental neurotoxicity

scientific article published on 20 December 2017

[26]paracyclophanehexaenes

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