List of works - Flemming Steen Jørgensen

A New Concept for Multidimensional Selection of Ligand Conformations (MultiSelect) and Multidimensional Scoring (MultiScore) of Protein−Ligand Binding Affinities

scientific article published on 01 July 2001

A diversity optimized combinatorial library for the identification of Fc-fragment binding ligands.

scientific article

A quantitative structure-activity relationship for translocation of tripeptides via the human proton-coupled peptide transporter, hPEPT1 (SLC15A1)

scientific article

A robust force field based method for calculating conformational energies of charged drug-like molecules

scientific article published on 20 January 2012

A steered molecular dynamics study of binding and translocation processes in the GABA transporter

scientific article

Aldehyde Oxidase: Reaction Mechanism and Prediction of Site of Metabolism

scientific article published on 04 August 2017

Assessing the relative importance of the biophysical properties of amino acid substitutions associated with human genetic disease

scientific article

Both Reactivity and Accessibility Are Important in Cytochrome P450 Metabolism: A Combined DFT and MD Study of Fenamic Acids in BM3 Mutants

scientific article published on 13 February 2019

Classification of cytochrome P450 1A2 inhibitors and noninhibitors by machine learning techniques.

scientific article

Computational prediction of binding affinity for CYP1A2-ligand complexes using empirical free energy calculations

scientific article

Computational prediction of solubilizers’ effect on partitioning

scientific article published on 22 August 2006

Conformational analysis and molecular modelling of a partial GABAA agonist and a glycine antagonist related to the GABAA agonist, THIP

scientific article published on 01 January 1993

Conformational analysis of six- and twelve-membered ring compounds by molecular dynamics

scientific article published on 01 July 1997

Conformational restrictions in ligand binding to the human intestinal di-/tripeptide transporter: implications for design of hPEPT1 targeted prodrugs

scientific article published on 01 March 2005

Crystallization and preliminary X-ray analysis of a PNA-DNA complex

scientific article published on 01 April 1995

Density functional theory study on the formation of reactive benzoquinone imines by hydrogen abstraction.

scientific article

Development of a QSAR Model for Binding of Tripeptides and Tripeptidomimetics to the Human Intestinal Di-/Tripeptide Transporter hPEPT1

article

Discovery of Novel Non-Steroidal Cytochrome P450 17A1 Inhibitors as Potential Prostate Cancer Agents

scientific article published on 09 July 2020

Discovery of ligands for the human intestinal Di-/Tripeptide transporter (hPEPT1) using a QSAR-assisted virtual screening strategy

scientific article published in September 2009

Dissecting the Cytochrome P450 1A2- and 3A4-Mediated Metabolism of Aflatoxin B1 in Ligand and Protein Contributions

scientific article published on 12 January 2017

Docking and scoring of metallo-beta-lactamases inhibitors

scientific article published in April 2004

Enantioselective endocrine disrupting effects of omeprazole studied in the H295R cell assay and by molecular modeling.

scientific article published on 18 March 2016

Evaluation and comparison of 3D-QSAR CoMSIA models for CDK1, CDK5, and GSK-3 inhibition by paullones

scientific article published in January 2004

Fast Methods for Prediction of Aldehyde Oxidase-Mediated Site-of-Metabolism

scientific article published on 07 March 2019

G protein- and agonist-bound serotonin 5-HT2A receptor model activated by steered molecular dynamics simulations

scientific article

Homology building as a means to define antigenic epitopes on dihydrofolate reductase (DHFR) from Plasmodium falciparum

scientific article

Identification of CYP1A2 ligands by structure-based and ligand-based virtual screening

Identification of a gene on chromosome 12q22 uniquely overexpressed in chronic lymphocytic leukemia

article

In silico predictions of hERG channel blockers in drug discovery: from ligand-based and target-based approaches to systems chemical biology.

scientific article published on June 2011

In vitro evaluation of N-methyl amide tripeptidomimetics as substrates for the human intestinal di-/tri-peptide transporter hPEPT1

scientific article published on 28 March 2006

Insights into regioselective metabolism of mefenamic acid by cytochrome P450 BM3 mutants through crystallography, docking, molecular dynamics, and free energy calculations

scientific article

Isolation of a library of aromadendranes from Landolphia dulcis and its characterization using the volsurf approach

scientific article

Mechanism of Cytochrome P450 17A1-Catalyzed Hydroxylase and Lyase Reactions.

scientific article

Molecular mechanics calculations of proteins. Comparison of different energy minimization strategies

scientific article published in December 1997

New leads of metallo-beta-lactamase inhibitors from structure-based pharmacophore design

scientific article published on 27 December 2005

Polypharmacology-Labeled Molecular Networking: An Analytical Technology Workflow for Accelerated Identification of Multiple Bioactive Constituents in Complex Extracts

scientific article published in 2023

Prediction methods and databases within chemoinformatics: emphasis on drugs and drug candidates

scientific article

Prediction of cytochrome P450 mediated metabolism

scientific article published on 06 May 2015

Prediction of pH-dependent aqueous solubility of druglike molecules

scientific article published in November 2006

Primary structure and conformational analysis of peptide methionine-tyrosine, a peptide related to neuropeptide Y and peptide YY isolated from lamprey intestine

scientific article published on 01 July 1991

Promising Tools in Prostate Cancer Research: Selective Non-Steroidal Cytochrome P450 17A1 Inhibitors

scientific article

QSAR models for the human H(+)/peptide symporter, hPEPT1: affinity prediction using alignment-independent descriptors

scientific article

Relationship between structure, conformational flexibility, and biological activity of agonists and antagonists at the N-methyl-D-aspartic acid subtype of excitatory amino acid receptors.

scientific article

SMARTCyp 3.0: enhanced cytochrome P450 site-of-metabolism prediction server

scientific article published on 01 September 2019

Salt Bridge Swapping in the EXXERFXYY Motif of Proton-coupled Oligopeptide Transporters

scientific article

Solvent Diversity in Polymorph Screening

scientific article published on 01 June 2008

Structural Differences of Matrix Metalloproteinases with Potential Implications for Inhibitor Selectivity Examined by the GRID/CPCA Approach

scientific article published on 01 June 2002

Structural analysis of Cytochrome P450 BM3 mutant M11 in complex with dithiothreitol

scientific article published on 24 May 2019

Structural differences of matrix metalloproteinases. Homology modeling and energy minimization of enzyme-substrate complexes

scientific article (publication date: June 2000)

Structure-based optimisation of non-steroidal cytochrome P450 17A1 inhibitors.

scientific article published on 28 February 2017

Study on the binding of Thioflavin T to β-sheet-rich and non-β-sheet cavities

scientific article published on 31 December 2006

Substrate-enzyme interactions and catalytic mechanism in phospholipase C: A molecular modeling study using the GRID program

scientific article published on 01 April 1992

Synthesis and antiangiogenic activity of N-alkylated levamisole derivatives

scientific article

The anti-epileptic drug lamotrigine inhibits the CYP17A1 lyase reaction in vitro

scientific article published on 01 October 2018

The low binding affinity of D-serine at the ionotropic glutamate receptor GluD2 can be attributed to the hinge region.

scientific article published on 7 April 2017

Towards an identification of the pyrethroid pharmacophore. A molecular modelling study of some pyrethroid esters

scientific article published in October 1987

Towards an understanding of drug resistance in malaria: three-dimensional structure of Plasmodium falciparum dihydrofolate reductase by homology building

scientific article

Use of density functional theory in drug metabolism studies.

scientific article published on 03 December 2013

Virtual screening and prediction of site of metabolism for cytochrome P450 1A2 ligands.

scientific article

hERG classification model based on a combination of support vector machine method and GRIND descriptors

scientific article

List of works by Flemming Steen Jørgensen

A New Concept for Multidimensional Selection of Ligand Conformations (MultiSelect) and Multidimensional Scoring (MultiScore) of Protein−Ligand Binding Affinities

A diversity optimized combinatorial library for the identification of Fc-fragment binding ligands.

A quantitative structure-activity relationship for translocation of tripeptides via the human proton-coupled peptide transporter, hPEPT1 (SLC15A1)

A robust force field based method for calculating conformational energies of charged drug-like molecules

A steered molecular dynamics study of binding and translocation processes in the GABA transporter

Aldehyde Oxidase: Reaction Mechanism and Prediction of Site of Metabolism

Assessing the relative importance of the biophysical properties of amino acid substitutions associated with human genetic disease

Both Reactivity and Accessibility Are Important in Cytochrome P450 Metabolism: A Combined DFT and MD Study of Fenamic Acids in BM3 Mutants

Classification of cytochrome P450 1A2 inhibitors and noninhibitors by machine learning techniques.

Computational prediction of binding affinity for CYP1A2-ligand complexes using empirical free energy calculations

Computational prediction of solubilizers’ effect on partitioning

Conformational analysis and molecular modelling of a partial GABAA agonist and a glycine antagonist related to the GABAA agonist, THIP

Conformational analysis of six- and twelve-membered ring compounds by molecular dynamics

Conformational restrictions in ligand binding to the human intestinal di-/tripeptide transporter: implications for design of hPEPT1 targeted prodrugs

Crystallization and preliminary X-ray analysis of a PNA-DNA complex

Density functional theory study on the formation of reactive benzoquinone imines by hydrogen abstraction.

Development of a QSAR Model for Binding of Tripeptides and Tripeptidomimetics to the Human Intestinal Di-/Tripeptide Transporter hPEPT1

Discovery of Novel Non-Steroidal Cytochrome P450 17A1 Inhibitors as Potential Prostate Cancer Agents

Discovery of ligands for the human intestinal Di-/Tripeptide transporter (hPEPT1) using a QSAR-assisted virtual screening strategy

Dissecting the Cytochrome P450 1A2- and 3A4-Mediated Metabolism of Aflatoxin B1 in Ligand and Protein Contributions

Docking and scoring of metallo-beta-lactamases inhibitors

Enantioselective endocrine disrupting effects of omeprazole studied in the H295R cell assay and by molecular modeling.

Evaluation and comparison of 3D-QSAR CoMSIA models for CDK1, CDK5, and GSK-3 inhibition by paullones

Fast Methods for Prediction of Aldehyde Oxidase-Mediated Site-of-Metabolism

G protein- and agonist-bound serotonin 5-HT2A receptor model activated by steered molecular dynamics simulations

Homology building as a means to define antigenic epitopes on dihydrofolate reductase (DHFR) from Plasmodium falciparum

Identification of CYP1A2 ligands by structure-based and ligand-based virtual screening

Identification of a gene on chromosome 12q22 uniquely overexpressed in chronic lymphocytic leukemia

In silico predictions of hERG channel blockers in drug discovery: from ligand-based and target-based approaches to systems chemical biology.

In vitro evaluation of N-methyl amide tripeptidomimetics as substrates for the human intestinal di-/tri-peptide transporter hPEPT1

Insights into regioselective metabolism of mefenamic acid by cytochrome P450 BM3 mutants through crystallography, docking, molecular dynamics, and free energy calculations

Isolation of a library of aromadendranes from Landolphia dulcis and its characterization using the volsurf approach

Mechanism of Cytochrome P450 17A1-Catalyzed Hydroxylase and Lyase Reactions.

Molecular mechanics calculations of proteins. Comparison of different energy minimization strategies

New leads of metallo-beta-lactamase inhibitors from structure-based pharmacophore design

Polypharmacology-Labeled Molecular Networking: An Analytical Technology Workflow for Accelerated Identification of Multiple Bioactive Constituents in Complex Extracts

Prediction methods and databases within chemoinformatics: emphasis on drugs and drug candidates

Prediction of cytochrome P450 mediated metabolism

Prediction of pH-dependent aqueous solubility of druglike molecules

Primary structure and conformational analysis of peptide methionine-tyrosine, a peptide related to neuropeptide Y and peptide YY isolated from lamprey intestine

Promising Tools in Prostate Cancer Research: Selective Non-Steroidal Cytochrome P450 17A1 Inhibitors

QSAR models for the human H(+)/peptide symporter, hPEPT1: affinity prediction using alignment-independent descriptors

Relationship between structure, conformational flexibility, and biological activity of agonists and antagonists at the N-methyl-D-aspartic acid subtype of excitatory amino acid receptors.

SMARTCyp 3.0: enhanced cytochrome P450 site-of-metabolism prediction server

Salt Bridge Swapping in the EXXERFXYY Motif of Proton-coupled Oligopeptide Transporters

Solvent Diversity in Polymorph Screening

Structural Differences of Matrix Metalloproteinases with Potential Implications for Inhibitor Selectivity Examined by the GRID/CPCA Approach

Structural analysis of Cytochrome P450 BM3 mutant M11 in complex with dithiothreitol

Structural differences of matrix metalloproteinases. Homology modeling and energy minimization of enzyme-substrate complexes

Structure-based optimisation of non-steroidal cytochrome P450 17A1 inhibitors.

Study on the binding of Thioflavin T to β-sheet-rich and non-β-sheet cavities

Substrate-enzyme interactions and catalytic mechanism in phospholipase C: A molecular modeling study using the GRID program

Synthesis and antiangiogenic activity of N-alkylated levamisole derivatives

The anti-epileptic drug lamotrigine inhibits the CYP17A1 lyase reaction in vitro

The low binding affinity of D-serine at the ionotropic glutamate receptor GluD2 can be attributed to the hinge region.

Towards an identification of the pyrethroid pharmacophore. A molecular modelling study of some pyrethroid esters

Towards an understanding of drug resistance in malaria: three-dimensional structure of Plasmodium falciparum dihydrofolate reductase by homology building

Use of density functional theory in drug metabolism studies.

Virtual screening and prediction of site of metabolism for cytochrome P450 1A2 ligands.

hERG classification model based on a combination of support vector machine method and GRIND descriptors