Bogdan I. Iorga

发表

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

Georgiana Surpateanu, Bogdan I. Iorga, B. Iorga, 2012, Journal of Computer-Aided Molecular Design.

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

Bogdan I. Iorga, Oliver Beckstein, Anaïs Fourrier, 2014, Journal of Computer-Aided Molecular Design.

Virtual screening of the SAMPL4 blinded HIV integrase inhibitors dataset

Bogdan I. Iorga, Claire Colas, B. Iorga, 2014, Journal of Computer-Aided Molecular Design.

SAMPL6: calculation of macroscopic pKa values from ab initio quantum mechanical free energies

Bogdan I. Iorga, Oliver Beckstein, Edithe Selwa, 2018, Journal of Computer-Aided Molecular Design.

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

Bogdan I. Iorga, Edithe Selwa, Virginie Y. Martiny, 2016, J. Chem. Inf. Model..

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

Bogdan I. Iorga, Edithe Selwa, Virginie Y. Martiny, 2016, Journal of Computer-Aided Molecular Design.

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

Bogdan I. Iorga, Oliver Beckstein, Jan J. Domanski, 2017, Bioinform..

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

Bogdan I. Iorga, Edithe Selwa, Ludovic Chaput, 2018, Journal of Computer-Aided Molecular Design.

Prediction of octanol-water partition coefficients for the SAMPL6-logP\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$

Bogdan I. Iorga, Oliver Beckstein, Shujie Fan, 2020, Journal of Computer-Aided Molecular Design.

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

Bogdan I. Iorga, Oliver Beckstein, Ian M. Kenney, 2016, Journal of Computer-Aided Molecular Design.

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

Bogdan I. Iorga, Vytautas Gapsys, Bert L. de Groot, 2019, Journal of Computer-Aided Molecular Design.

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

Bogdan I. Iorga, Oliver Beckstein, B. Iorga, 2012, Journal of Computer-Aided Molecular Design.

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

Bogdan I. Iorga, Oliver Beckstein, Shujie Fan, 2021, Journal of Computer-Aided Molecular Design.