Iorga BI - Search Results

1

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

Martiny VY, Martz F, Selwa E, Iorga BI. Martiny VY, et al. Among authors: iorga bi. J Chem Inf Model. 2016 Jun 27;56(6):996-1003. doi: 10.1021/acs.jcim.5b00337. Epub 2015 Oct 1. J Chem Inf Model. 2016. PMID: 26391724 Free article.

2

Virtual screening of the SAMPL4 blinded HIV integrase inhibitors dataset.

Colas C, Iorga BI. Colas C, et al. Among authors: iorga bi. J Comput Aided Mol Des. 2014 Apr;28(4):455-62. doi: 10.1007/s10822-014-9707-5. Epub 2014 Jan 24. J Comput Aided Mol Des. 2014. PMID: 24458507

3

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

Selwa E, Martiny VY, Iorga BI. Selwa E, et al. Among authors: iorga bi. J Comput Aided Mol Des. 2016 Sep;30(9):829-839. doi: 10.1007/s10822-016-9983-3. Epub 2016 Oct 3. J Comput Aided Mol Des. 2016. PMID: 27699554

4

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

Selwa E, Elisée E, Zavala A, Iorga BI. Selwa E, et al. Among authors: iorga bi. J Comput Aided Mol Des. 2018 Jan;32(1):273-286. doi: 10.1007/s10822-017-0054-1. Epub 2017 Sep 2. J Comput Aided Mol Des. 2018. PMID: 28865056

5

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

Selwa E, Kenney IM, Beckstein O, Iorga BI. Selwa E, et al. Among authors: iorga bi. J Comput Aided Mol Des. 2018 Oct;32(10):1203-1216. doi: 10.1007/s10822-018-0138-6. Epub 2018 Aug 6. J Comput Aided Mol Des. 2018. PMID: 30084080 Free PMC article.

6

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

Chaput L, Selwa E, Elisée E, Iorga BI. Chaput L, et al. Among authors: iorga bi. J Comput Aided Mol Des. 2019 Jan;33(1):93-103. doi: 10.1007/s10822-018-0161-7. Epub 2018 Sep 11. J Comput Aided Mol Des. 2019. PMID: 30206740 Free article.

7

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

Elisée E, Gapsys V, Mele N, Chaput L, Selwa E, de Groot BL, Iorga BI. Elisée E, et al. Among authors: iorga bi. J Comput Aided Mol Des. 2019 Dec;33(12):1031-1043. doi: 10.1007/s10822-019-00232-w. Epub 2019 Nov 1. J Comput Aided Mol Des. 2019. PMID: 31677003 Free article.

8

Azetidinimines as a novel series of non-covalent broad-spectrum inhibitors of β-lactamases with submicromolar activities against carbapenemases KPC-2 (class A), NDM-1 (class B) and OXA-48 (class D).

Romero E, Oueslati S, Benchekroun M, D'Hollander ACA, Ventre S, Vijayakumar K, Minard C, Exilie C, Tlili L, Retailleau P, Zavala A, Elisée E, Selwa E, Nguyen LA, Pruvost A, Naas T, Iorga BI, Dodd RH, Cariou K. Romero E, et al. Among authors: iorga bi. Eur J Med Chem. 2021 Jul 5;219:113418. doi: 10.1016/j.ejmech.2021.113418. Epub 2021 Apr 2. Eur J Med Chem. 2021. PMID: 33862516

9

Acetylcholine nicotinic receptors: finding the putative binding site of allosteric modulators using the "blind docking" approach.

Iorga B, Herlem D, Barré E, Guillou C. Iorga B, et al. J Mol Model. 2006 Feb;12(3):366-72. doi: 10.1007/s00894-005-0057-z. Epub 2005 Dec 22. J Mol Model. 2006. PMID: 16372175

10

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

Surpateanu G, Iorga BI. Surpateanu G, et al. Among authors: iorga bi. J Comput Aided Mol Des. 2012 May;26(5):595-601. doi: 10.1007/s10822-011-9526-x. Epub 2011 Dec 17. J Comput Aided Mol Des. 2012. PMID: 22180049

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