Bogdan I. Iorga

Publication Activity (10 Years)

Years Active: 2012-2021
Publications (10 Years): 10

Top Topics

Molecular Dynamics Simulations

Active Contour Model

Top Venues

J. Comput. Aided Mol. Des.

J. Chem. Inf. Model.

Publications

Shujie Fan, Hristo Nedev, Ranjit Vijayan, Bogdan I. Iorga, Oliver Beckstein
Precise force-field-based calculations of octanol-water partition coefficients for the SAMPL7 molecules. J. Comput. Aided Mol. Des. 35 (7) (2021)
Shujie Fan, Bogdan I. Iorga, Oliver Beckstein
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. 34 (5) (2020)
Ludovic Chaput, Edithe Selwa, Eddy Elisée, Bogdan I. Iorga
Blinded evaluation of cathepsin S inhibitors from the D3RGC3 dataset using molecular docking and free energy calculations. J. Comput. Aided Mol. Des. 33 (1) (2019)
Eddy Elisée, Vytautas Gapsys, Nawel Mele, Ludovic Chaput, Edithe Selwa, Bert L. de Groot, Bogdan I. Iorga
Performance evaluation of molecular docking and free energy calculations protocols using the D3R Grand Challenge 4 dataset. J. Comput. Aided Mol. Des. 33 (12) (2019)
Edithe Selwa, Eddy Elisée, Agustin Zavala, Bogdan I. Iorga
Blinded evaluation of farnesoid X receptor (FXR) ligands binding using molecular docking and free energy calculations. J. Comput. Aided Mol. Des. 32 (1) (2018)
Edithe Selwa, Ian M. Kenney, Oliver Beckstein, Bogdan I. Iorga
SAMPL6: calculation of macroscopic pK a values from ab initio quantum mechanical free energies. J. Comput. Aided Mol. Des. 32 (10) (2018)
Jan J. Domanski, Oliver Beckstein, Bogdan I. Iorga
Ligandbook: an online repository for small and drug-like molecule force field parameters. Bioinform. 33 (11) (2017)
Virginie Y. Martiny, François Martz, Edithe Selwa, Bogdan I. Iorga
Blind Pose Prediction, Scoring, and Affinity Ranking of the CSAR 2014 Dataset. J. Chem. Inf. Model. 56 (6) (2016)
Ian M. Kenney, Oliver Beckstein, Bogdan I. Iorga
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. 30 (11) (2016)
Edithe Selwa, Virginie Y. Martiny, Bogdan I. Iorga
Molecular docking performance evaluated on the D3R Grand Challenge 2015 drug-like ligand datasets. J. Comput. Aided Mol. Des. 30 (9) (2016)
Claire Colas, Bogdan I. Iorga
Virtual screening of the SAMPL4 blinded HIV integrase inhibitors dataset. J. Comput. Aided Mol. Des. 28 (4) (2014)
Oliver Beckstein, Anaïs Fourrier, Bogdan I. Iorga
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. 28 (3) (2014)
Oliver Beckstein, Bogdan I. Iorga
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. 26 (5) (2012)
Georgiana Surpateanu, Bogdan I. Iorga
Evaluation of docking performance in a blinded virtual screening of fragment-like trypsin inhibitors. J. Comput. Aided Mol. Des. 26 (5) (2012)