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2020 – today
- 2021
[j14]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): 853-870 (2021)- 2020
- [j13]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): 543-560 (2020)
2010 – 2019
- 2019
- [j12]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): 93-103 (2019) - [j11]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): 1031-1043 (2019) - 2018
- [j10]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): 273-286 (2018) - [j9]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): 1203-1216 (2018) - 2017
- [j8]Jan J. Domanski, Oliver Beckstein, Bogdan I. Iorga:
Ligandbook: an online repository for small and drug-like molecule force field parameters. Bioinform. 33(11): 1747-1749 (2017) - 2016
- [j7]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): 829-839 (2016) - [j6]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): 1045-1058 (2016) - [j5]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): 996-1003 (2016) - 2014
- [j4]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): 265-276 (2014) - [j3]Claire Colas, Bogdan I. Iorga:
Virtual screening of the SAMPL4 blinded HIV integrase inhibitors dataset. J. Comput. Aided Mol. Des. 28(4): 455-462 (2014) - 2012
- [j2]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): 595-601 (2012) - [j1]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): 635-645 (2012)
Coauthor Index
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