Bogdan I. Iorga

According to our database, Bogdan I. Iorga authored at least 14 papers between 2012 and 2021.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2021

Precise force-field-based calculations of octanol-water partition coefficients for the SAMPL7 molecules.

Shujie Fan, Hristo Nedev, Ranjit Vijayan, Bogdan I. Iorga, Oliver Beckstein

J. Comput. Aided Mol. Des., 2021

2020

Prediction of octanol-water partition coefficients for the SAMPL6-log P molecules using molecular dynamics simulations with OPLS-AA, AMBER and CHARMM force fields.

Shujie Fan, Bogdan I. Iorga, Oliver Beckstein

J. Comput. Aided Mol. Des., 2020

2019

Performance evaluation of molecular docking and free energy calculations protocols using the D3R Grand Challenge 4 dataset.

Eddy Elisée, Vytautas Gapsys, Nawel Mele, Ludovic Chaput, Edithe Selwa, Bert L. de Groot, Bogdan I. Iorga

J. Comput. Aided Mol. Des., 2019

Blinded evaluation of cathepsin S inhibitors from the D3RGC3 dataset using molecular docking and free energy calculations.

Ludovic Chaput, Edithe Selwa, Eddy Elisée, Bogdan I. Iorga

J. Comput. Aided Mol. Des., 2019

2018

SAMPL6: calculation of macroscopic pK a values from ab initio quantum mechanical free energies.

Edithe Selwa, Ian M. Kenney, Oliver Beckstein, Bogdan I. Iorga

J. Comput. Aided Mol. Des., 2018

Blinded evaluation of farnesoid X receptor (FXR) ligands binding using molecular docking and free energy calculations.

Edithe Selwa, Eddy Elisée, Agustin Zavala, Bogdan I. Iorga

J. Comput. Aided Mol. Des., 2018

2017

Ligandbook: an online repository for small and drug-like molecule force field parameters.

Jan J. Domanski, Oliver Beckstein, Bogdan I. Iorga

Bioinform., 2017

2016

Blind Pose Prediction, Scoring, and Affinity Ranking of the CSAR 2014 Dataset.

Virginie Y. Martiny, François Martz, Edithe Selwa, Bogdan I. Iorga

J. Chem. Inf. Model., 2016

Molecular docking performance evaluated on the D3R Grand Challenge 2015 drug-like ligand datasets.

Edithe Selwa, Virginie Y. Martiny, Bogdan I. Iorga

J. Comput. Aided Mol. Des., 2016

Prediction of cyclohexane-water distribution coefficients for the SAMPL5 data set using molecular dynamics simulations with the OPLS-AA force field.

Ian M. Kenney, Oliver Beckstein, Bogdan I. Iorga

J. Comput. Aided Mol. Des., 2016

2014

Virtual screening of the SAMPL4 blinded HIV integrase inhibitors dataset.

Claire Colas, Bogdan I. Iorga

J. Comput. Aided Mol. Des., 2014

Prediction of hydration free energies for the SAMPL4 diverse set of compounds using molecular dynamics simulations with the OPLS-AA force field.

Oliver Beckstein, Anaïs Fourrier, Bogdan I. Iorga

J. Comput. Aided Mol. Des., 2014

2012

Evaluation of docking performance in a blinded virtual screening of fragment-like trypsin inhibitors.

Georgiana Surpateanu, Bogdan I. Iorga

J. Comput. Aided Mol. Des., 2012

Prediction of hydration free energies for aliphatic and aromatic chloro derivatives using molecular dynamics simulations with the OPLS-AA force field.

Oliver Beckstein, Bogdan I. Iorga

J. Comput. Aided Mol. Des., 2012