Flemming Steen Jørgensen

发表

Classification of Cytochrome P450 1A2 Inhibitors and Noninhibitors by Machine Learning Techniques

Olivier Taboureau, Chris Oostenbrink, Poongavanam Vasanthanathan, 2009, Drug Metabolism and Disposition.

Virtual Screening and Prediction of Site of Metabolism for Cytochrome P450 1A2 Ligands

Olivier Taboureau, Jozef Hritz, Chris Oostenbrink, 2009, J. Chem. Inf. Model..

A Robust Force Field Based Method for Calculating Conformational Energies of Charged Drug-Like Molecules

Lars Olsen, Flemming Steen Jørgensen, Jacob Poehlsgaard, 2012, J. Chem. Inf. Model..

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

Søren Brunak, Flemming Steen Jørgensen, Svava Ósk Jónsdóttir, 2005 .

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

Flemming Steen Jørgensen, Inge Thøger Christensen, F. Jørgensen, 1997, J. Comput. Aided Mol. Des..

Docking and scoring of metallo-β-lactamases inhibitors

Lars Hemmingsen, Ingrid Pettersson, Flemming Steen Jørgensen, 2004, J. Comput. Aided Mol. Des..

G Protein- and Agonist-Bound Serotonin 5-HT2A Receptor Model Activated by Steered Molecular Dynamics Simulations

David E. Gloriam, Vignir Ísberg, Flemming Steen Jørgensen, 2011, J. Chem. Inf. Model..

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

Tudor I. Oprea, Søren Brunak, Olivier Taboureau, 2008, Molecular pharmaceutics.

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

Lars Olsen, Flemming Steen Jørgensen, Rasmus Leth, 2019, J. Chem. Inf. Model..

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

Flemming Steen Jørgensen, Olivier Taboureau, 2011, Combinatorial chemistry & high throughput screening.

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

Flemming Steen Jørgensen, Lars Olsen, Marco Montefiori, 2019, Bioinform..

Prediction of pH-Dependent Aqueous Solubility of Druglike Molecules

Søren Brunak, Flemming Steen Jørgensen, Svava Ósk Jónsdóttir, 2006, J. Chem. Inf. Model..

Density Functional Theory Study on the Formation of Reactive Benzoquinone Imines by Hydrogen Abstraction

Patrik Rydberg, Lars Olsen, Flemming Steen Jørgensen, 2015, J. Chem. Inf. Model..

QSAR Models for the Human H+/Peptide Symporter, hPEPT1: Affinity Prediction Using Alignment-Independent Descriptors

Lars Olsen, Flemming Steen Jørgensen, Simon Birksø Larsen, 2008, J. Chem. Inf. Model..

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

Flemming Steen Jørgensen, Jette R. Byberg, Per D. Klemmensen, 1987, J. Comput. Aided Mol. Des..

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

Silvia Bonomo, Lars Olsen, Flemming Steen Jørgensen, 2017, J. Chem. Inf. Model..

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

Silvia Bonomo, Lars Olsen, Flemming Steen Jørgensen, 2017, Chemistry.

Prediction of cytochrome P450 mediated metabolism.

Chris Oostenbrink, Lars Olsen, Flemming Steen Jørgensen, 2015, Advanced drug delivery reviews.

A Quantitative Structure–Activity Relationship for Translocation of Tripeptides via the Human Proton-Coupled Peptide Transporter, hPEPT1 (SLC15A1)

Lars Olsen, Flemming Steen Jørgensen, Birger Brodin, 2010, The AAPS Journal.

Structural analysis of CYP2C9 and CYP2C5 and an evaluation of commonly used molecular modeling techniques.

Anders Karlén, Flemming Steen Jørgensen, Florian Raubacher, 2004, Drug metabolism and disposition: the biological fate of chemicals.

Computational Prediction of Binding Affinity for CYP1A2-Ligand Complexes Using Empirical Free Energy Calculations

Chris Oostenbrink, Lars Olsen, Poongavanam Vasanthanathan, 2010, Drug Metabolism and Disposition.

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

Lars Olsen, Nico P E Vermeulen, Flemming Steen Jørgensen, 2016, Proteins.

Structural differences of matrix metalloproteinases with potential implications for inhibitor selectivity examined by the GRID/CPCA approach.

Gabriele Cruciani, Flemming Steen Jørgensen, Inge Thøger Christensen, 2002, Journal of medicinal chemistry.

A Steered Molecular Dynamics Study of Binding and Translocation Processes in the GABA Transporter

Olivier Taboureau, Flemming Steen Jørgensen, Laurent David, 2012, PloS one.

Solvent diversity in polymorph screening.

Claus Cornett, Jukka Rantanen, Flemming Steen Jørgensen, 2008, Journal of pharmaceutical sciences.