Bogdan I. Iorga

15 papers Journal 15
YearRankTypeTitle / Venue / Authors
2025 J jnl
A simple workflow to identify novel small linear motif (SLiM)-mediated interactions with AlphaFold.
Briefings Bioinform.
Martin Veinstein, Victor Janssens, Bogdan I. Iorga, Raphaël Helaers, Thomas Michiels, Frederic Sorgeloos
2021 J jnl
Precise force-field-based calculations of octanol-water partition coefficients for the SAMPL7 molecules.
J. Comput. Aided Mol. Des.
Shujie Fan, Hristo Nedev, Ranjit Vijayan, Bogdan I. Iorga, Oliver Beckstein
2020 J jnl
Prediction of octanol-water partition coefficients for the SAMPL6-log P molecules using molecular dynamics simulations with OPLS-AA, AMBER and CHARMM force fields.
J. Comput. Aided Mol. Des.
Shujie Fan, Bogdan I. Iorga, Oliver Beckstein
2019 J jnl
Blinded evaluation of cathepsin S inhibitors from the D3RGC3 dataset using molecular docking and free energy calculations.
J. Comput. Aided Mol. Des.
Ludovic Chaput, Edithe Selwa, Eddy Elisée, Bogdan I. Iorga
2019 J jnl
Performance evaluation of molecular docking and free energy calculations protocols using the D3R Grand Challenge 4 dataset.
J. Comput. Aided Mol. Des.
Eddy Elisée, Vytautas Gapsys, Nawel Mele, Ludovic Chaput, Edithe Selwa, Bert L. de Groot, Bogdan I. Iorga
2018 J jnl
Blinded evaluation of farnesoid X receptor (FXR) ligands binding using molecular docking and free energy calculations.
J. Comput. Aided Mol. Des.
Edithe Selwa, Eddy Elisée, Agustin Zavala, Bogdan I. Iorga
2018 J jnl
SAMPL6: calculation of macroscopic pK a values from ab initio quantum mechanical free energies.
J. Comput. Aided Mol. Des.
Edithe Selwa, Ian M. Kenney, Oliver Beckstein, Bogdan I. Iorga
2017 J jnl
Ligandbook: an online repository for small and drug-like molecule force field parameters.
Bioinform.
Jan J. Domanski, Oliver Beckstein, Bogdan I. Iorga
2016 J jnl
Blind Pose Prediction, Scoring, and Affinity Ranking of the CSAR 2014 Dataset.
J. Chem. Inf. Model.
Virginie Y. Martiny, François Martz, Edithe Selwa, Bogdan I. Iorga
2016 J jnl
Molecular docking performance evaluated on the D3R Grand Challenge 2015 drug-like ligand datasets.
J. Comput. Aided Mol. Des.
Edithe Selwa, Virginie Y. Martiny, Bogdan I. Iorga
2016 J jnl
Prediction of cyclohexane-water distribution coefficients for the SAMPL5 data set using molecular dynamics simulations with the OPLS-AA force field.
J. Comput. Aided Mol. Des.
Ian M. Kenney, Oliver Beckstein, Bogdan I. Iorga
2014 J jnl
Prediction of hydration free energies for the SAMPL4 diverse set of compounds using molecular dynamics simulations with the OPLS-AA force field.
J. Comput. Aided Mol. Des.
Oliver Beckstein, Anaïs Fourrier, Bogdan I. Iorga
2014 J jnl
Virtual screening of the SAMPL4 blinded HIV integrase inhibitors dataset.
J. Comput. Aided Mol. Des.
Claire Colas, Bogdan I. Iorga
2012 J jnl
Evaluation of docking performance in a blinded virtual screening of fragment-like trypsin inhibitors.
J. Comput. Aided Mol. Des.
Georgiana Surpateanu, Bogdan I. Iorga
2012 J jnl
Prediction of hydration free energies for aliphatic and aromatic chloro derivatives using molecular dynamics simulations with the OPLS-AA force field.
J. Comput. Aided Mol. Des.
Oliver Beckstein, Bogdan I. Iorga