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Popular tool citations

chevron_left Molecular simulation Ligand-based virtual screening Tertiary structure prediction Protein side-chain conformation prediction Protein-ligand docking Network pharmacology Structure homology search Multiple structure alignment Molecular descriptor calculation Crystallography data analysis Protein-protein docking Antibody modeling Sites of metabolism prediction RNA-ligand interactions chevron_right
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Protocols

MOE specifications

Information


Unique identifier OMICS_13951
Name MOE
Alternative name Molecular Operating Environment
Software type Package/Module
Interface Command line interface
Restrictions to use None
Operating system Unix/Linux, Mac OS, Windows
Computer skills Advanced
Stability Stable
Maintained No
Wikipedia https://en.wikipedia.org/wiki/Molecular_Operating_Environment

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Publication for Molecular Operating Environment

MOE citations

 (49)
library_books

20(S) protopanaxadiol regio selectively targets androgen receptor: anticancer effects in castration resistant prostate tumors

2018
Oncotarget
PMCID: 5940378
PMID: 29765513
DOI: 10.18632/oncotarget.24695

[…] al structure of AR LBD complexed with DHT was obtained from the Protein Data Bank (PDB ID: 2AMA), and AutoDock Vina [C2] was employed for the in silico docking []. The protein model was prepared with Molecular Operating Environment (MOE) 2015.1001 [C3] by adding the missing residues and the side chains to the protein coordinate in the X-ray structure []. The center of the binding pocket was define […]

library_books

In silico screening for human norovirus antivirals reveals a novel non nucleoside inhibitor of the viral polymerase

2018
Sci Rep
PMCID: 5841303
PMID: 29515206
DOI: 10.1038/s41598-018-22303-y

[…] All molecular modelling studies were performed on a Viglen Genie Intel®CoreTM i7-3770 vPro [email protected] 3.40 GHz × 8 running Ubuntu 14.04. Molecular Operating Environment (MOE) 2015.10, Maestro (Schrödinger Release 2017–1), LeadIT (version 2.1.8), OpenEye Scientific Software and PLANTS were used as molecular modelling software. Pharmacop […]

library_books

Design, Synthesis, and Cytotoxicity Evaluation of Novel Griseofulvin Analogues with Improved Water Solubility

2017
PMCID: 5738580
PMID: 29362676
DOI: 10.1155/2017/7386125

[…] Data Bank through the internet (http://www.rcsb.org). All the molecular modeling calculations and docking simulation studies were performed at Medicinal Chemistry Department, Assiut University, using Molecular Operating Environment (MOE), version 2016.08 (Chemical Computing Group (CCG), Inc., Montreal, Canada) [], on Dell Precision™ T3600 Workstation [Intel Xeon E5-1660, 3.3 GHz, 16 GB 1600 MHz DD […]

library_books

Tyrosine phosphorylation of the GARU E3 ubiquitin ligase promotes gibberellin signalling by preventing GID1 degradation

2017
Nat Commun
PMCID: 5645313
PMID: 29042542
DOI: 10.1038/s41467-017-01005-5

[…] romatic rings of GNS over those of inhibitors. Then, we executed homology modeling with GNS using the nine structures as templates. Homology modeling was done using the Homology Model function of the Molecular Operating Environment (MOE) software package (Chemical Computing Group, MOE, ver. 2012.10, www.chemcomp.com) with the Amber12:EHT force field. We generated 200 independent kinase domain mode […]

library_books

Structural investigation of nucleophosmin interaction with the tumor suppressor Fbw7γ

2017
Oncogenesis
PMCID: 5623904
PMID: 28920929
DOI: 10.1038/oncsis.2017.78

[…] peptide Nter-PFCRRRMKRKLDH-Cter to NPM1, tripeptides covering the whole sequence were exhaustively generated by an ad-hoc Python script. The obtained peptides were then energy minimized by using the Molecular Operating Environment 2009.10 (http://www.chemcomp.com/MOE-Molecular_Operating_Environment.htm). Steepest descents steps of energy minimization were performed until the root mean square (RMS […]

library_books

A haplotype in CFH family genes confers high risk of rare glomerular nephropathies

2017
Sci Rep
PMCID: 5519609
PMID: 28729648
DOI: 10.1038/s41598-017-05173-8

[…] g) protocol. Binding energy of protein-small molecule (heparin, PDB ID: 1HPN) was calculated by the Calculate Binding Energies protocol. Visualization of hydrogen bonding networks was demonstrated by Molecular Operating Environment (MOE) (http://www.chemcomp.com/MOE-Molecular_Operating_Environment.htm). […]


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MOE institution(s)
Faculty of Pharmacy, Department of Organic Chemistry, University of Santiago de Compostela, Santiago de Compostela, Spain; Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Università di Padova, Via Marzolo, Padova, Italy
MOE funding source(s)
This work was supported by the Xunta de Galicia and Dipartimento di Scienze Farmaceutiche, University of Padova, Italy.

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