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MAESTRO 11 specifications


Unique identifier OMICS_18941
Software type Application/Script
Interface Graphical user interface
Restrictions to use None
Operating system Unix/Linux, Mac OS, Windows
Computer skills Medium
Stability Stable
Maintained Yes


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MAESTRO 11 citations


Targeting invadopodia mediated breast cancer metastasis by using ABL kinase inhibitors

PMCID: 5955141
PMID: 29774130
DOI: 10.18632/oncotarget.25243

[…] nilotinib (pdb id: 3cs9) and arg complexed with imatinib (pdb id: 3gvu) were structurally aligned. gnf-5 was flexibly aligned over gnf-2 using largest common bemis-murcko scaffold in schrödinger’s maestro 11.0 []., mda-mb-231 cells were re-suspended to a concentration of 3 × 104 cells/ml in dmem/10% fbs and plated at 100 μl/well in triplicates in flat bottom 96 well microtiter plates. […]


Synthesis and Biological Evaluation of a New Structural Simplified Analogue of cADPR, a Calcium Mobilizing Secondary Messenger Firstly Isolated from Sea Urchin Eggs

Mar Drugs
PMCID: 5867633
PMID: 29534435
DOI: 10.3390/md16030089

[…] 11 were due to a different conformational behaviour. we therefore sampled the conformational space of compounds 10, 11, and 13 by using the macrocycle conformational sampling routine implemented in maestro 11.2 (schroedinger inc.) []. conformational ensembles that were obtained from the macrocycle search evidenced that all the compounds covered the same conformational space (), albeit […]


Natural polyphenols as sirtuin 6 modulators

Sci Rep
PMCID: 5841289
PMID: 29515203
DOI: 10.1038/s41598-018-22388-5

[…] and re-probed with rabbit anti-histone h3 antibody. chemiluminescent signal detection and image acquisition were carried out using ecl prime western blotting detection reagents., in docking studies, maestro 11.0.015 was used (small-molecule drug discovery suite 2016-4, schrödinger, llc, new york, ny, 2016)., sirt6 protein structure was downloaded from rcsb protein data bank (pdb id: 3zg6). […]


Agemone mexicana flavanones; apposite inverse agonists of the β2 adrenergic receptor in asthma treatment

PMCID: 5879945
PMID: 29618901
DOI: 10.6026/97320630014060

[…] [] and another inverse agonist bound (also the inactive state of the receptor), 5jqh [] conformations from the protein data bank ( protein structures were viewed on the schrodinger maestro 11.1, version 2017-1. lysozyme, water molecules as well as other noninteracting ligands were removed. a complete protein preparation was performed using the protein preparation wizard. […]


In silico analysis of natural compounds targeting structural and nonstructural proteins of chikungunya virus

PMCID: 5747330
PMID: 29333236
DOI: 10.5256/f1000research.13316.r25511

[…] and lipinski rule of five were also analyzed by perl script, “” of mayachemtools ., the protein-ligand complex interaction at the atomic level was analyzed using maestro 11.0 (llc schrodinger 2016) and ligplot+ v1.4.5. the protein and the docked ligand were merged together and uploaded to maestro suite vmaestro 11. further, the “ligand interaction diagram” […]


Impact of domain knowledge on blinded predictions of binding energies by alchemical free energy calculations

J Comput Aided Mol Des
PMCID: 5767197
PMID: 29134431
DOI: 10.1007/s10822-017-0083-9

[…] provided by the organizers was chosen as an initial template. for the docking calculations, that mainly consider residues delineating the binding site, the standard protein preparation workflow in maestro 11 (beta) and conversion to the appropriate format with the utility fconv was sufficient. to use the resulting structure in alchemical free energy simulations, however, it was necessary […]

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