Edithe Selwa - researchr alias

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Viewing Publication 1 - 6 from 6

2019

Blinded evaluation of cathepsin S inhibitors from the D3RGC3 dataset using molecular docking and free energy calculationsLudovic Chaput, Edithe Selwa, Eddy Elisée, Bogdan I. Iorga. jcamd, 33(1):93-103, 2019. [doi]

Performance evaluation of molecular docking and free energy calculations protocols using the D3R Grand Challenge 4 datasetEddy Elisée, Vytautas Gapsys, Nawel Mele, Ludovic Chaput, Edithe Selwa, Bert L. de Groot, Bogdan I. Iorga. jcamd, 33(12):1031-1043, 2019. [doi]

2018

Blinded evaluation of farnesoid X receptor (FXR) ligands binding using molecular docking and free energy calculationsEdithe Selwa, Eddy Elisée, Agustin Zavala, Bogdan I. Iorga. jcamd, 32(1):273-286, 2018. [doi]

SAMPL6: calculation of macroscopic pK a values from ab initio quantum mechanical free energiesEdithe Selwa, Ian M. Kenney, Oliver Beckstein, Bogdan I. Iorga. jcamd, 32(10):1203-1216, 2018. [doi]

2016

Blind Pose Prediction, Scoring, and Affinity Ranking of the CSAR 2014 DatasetVirginie Y. Martiny, François Martz, Edithe Selwa, Bogdan I. Iorga. jcisd, 56(6):996-1003, 2016. [doi]

Molecular docking performance evaluated on the D3R Grand Challenge 2015 drug-like ligand datasetsEdithe Selwa, Virginie Y. Martiny, Bogdan I. Iorga. jcamd, 30(9):829-839, 2016. [doi]

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