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)

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 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)

Virtual screening of the SAMPL4 blinded HIV integrase inhibitors dataset. - Claire Colas; Bogdan I. Iorga (J. Comput. Aided Mol. Des., 2014)

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)

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)

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)

Ligandbook: an online repository for small and drug-like molecule force field parameters. - Jan J. Domanski; Oliver Beckstein; Bogdan I. Iorga (Bioinform., 2017)

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)

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 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)

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)

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)

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)