Towards an identification of the pyrethroid pharmacophore. A molecular modelling study of some pyrethroid esters. - Jette R. Byberg; Flemming Steen Jørgensen; Per D. Klemmensen (J. Comput. Aided Mol. Des., 1987)

Conformational analysis of six- and twelve-membered ring compounds by molecular dynamics. - Inge Thøger Christensen; Flemming Steen Jørgensen (J. Comput. Aided Mol. Des., 1997)

Docking and scoring of metallo-β-lactamases inhibitors. - Lars Olsen; Ingrid Pettersson; Lars Hemmingsen; Hans-Werner Adolph; Flemming Steen Jørgensen (J. Comput. Aided Mol. Des., 2004)

Prediction methods and databases within chemoinformatics: emphasis on drugs and drug candidates. - Svava Ósk Jónsdóttir; Flemming Steen Jørgensen; Søren Brunak (Bioinform., 2005)

Prediction of pH-Dependent Aqueous Solubility of Druglike Molecules. - Niclas Tue Hansen; Irene Kouskoumvekaki; Flemming Steen Jørgensen; Søren Brunak; Svava Ósk Jónsdóttir (J. Chem. Inf. Model., 2006)

QSAR Models for the Human H+/Peptide Symporter, hPEPT1: Affinity Prediction Using Alignment-Independent Descriptors. - Simon Birksø Larsen; Flemming Steen Jørgensen; Lars Olsen (J. Chem. Inf. Model., 2008)

Virtual Screening and Prediction of Site of Metabolism for Cytochrome P450 1A2 Ligands. - Poongavanam Vasanthanathan; Jozef Hritz; Olivier Taboureau; Lars Olsen; Flemming Steen Jørgensen; Nico P. E. Vermeulen; Chris Oostenbrink (J. Chem. Inf. Model., 2009)

G Protein- and Agonist-Bound Serotonin 5-HT2A Receptor Model Activated by Steered Molecular Dynamics Simulations. - Vignir Ísberg; Thomas Balle; Tommy Sander; Flemming Steen Jørgensen; David E. Gloriam (J. Chem. Inf. Model., 2011)

A Robust Force Field Based Method for Calculating Conformational Energies of Charged Drug-Like Molecules. - Jacob Poehlsgaard; Kasper Harpsøe; Flemming Steen Jørgensen; Lars Olsen (J. Chem. Inf. Model., 2012)

Density Functional Theory Study on the Formation of Reactive Benzoquinone Imines by Hydrogen Abstraction. - Rasmus Leth; Patrik Rydberg; Flemming Steen Jørgensen; Lars Olsen (J. Chem. Inf. Model., 2015)

Mechanism of Cytochrome P450 17A1-Catalyzed Hydroxylase and Lyase Reactions. - Silvia Bonomo; Flemming Steen Jørgensen; Lars Olsen (J. Chem. Inf. Model., 2017)

SMARTCyp 3.0: enhanced cytochrome P450 site-of-metabolism prediction server. - Lars Olsen; Marco Montefiori; Khanhvi Phuc Tran; Flemming Steen Jørgensen (Bioinform., 2019)

Both Reactivity and Accessibility Are Important in Cytochrome P450 Metabolism: A Combined DFT and MD Study of Fenamic Acids in BM3 Mutants. - Rasmus Leth; Bogac Ercig; Lars Olsen; Flemming Steen Jørgensen (J. Chem. Inf. Model., 2019)