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ROCS specifications


Unique identifier OMICS_33649
Software type Application/Script
Interface Graphical user interface
Restrictions to use License purchase required
Operating system Unix/Linux, Mac OS, Windows
License Commercial
Computer skills Medium
Version 3.2.2
Stability Stable
Registration required Yes
Maintained Yes


No version available

Additional information

ROCS citations


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

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

[…] and PLANTS were used as molecular modelling software. Pharmacophoric filters were created within MOE choosing the PCH (polar-charged-hydrophobic) scheme. Shape-comparison screening was performed with ROCS version Both shape and color screen criteria were applied to the query. Output conformations were ranked according to the Tanimoto combo score and the shape Tanimoto score. A library of […]


QSAR Driven Design and Discovery of Novel Compounds With Antiplasmodial and Transmission Blocking Activities

Front Pharmacol
PMCID: 5845645
PMID: 29559909
DOI: 10.3389/fphar.2018.00146

[…] In this study, two different charges (Gasteiger-Hückel and AM1-BCC) and three different molecular alignment approaches (morphological similarity function on Surflex-Sim, shape-based superposition on ROCS and alignment accessed by molecular docking) were evaluated. The Surflex-Sim alignment was performed using the most potent inhibitors of the data set (compounds 1 and 2) as templates, which were […]


Boron Based Inhibitors of the NLRP3 Inflammasome

Cell Chem Biol
PMCID: 5696570
PMID: 28943355
DOI: 10.1016/j.chembiol.2017.08.011
call_split See protocol

[…] ployed, containing 1,943,551 molecules (4/20/12 update). Prior to shape-based screening, multiple conformations of each compound were generated via Omega (). Shape-based screening was performed using ROCS () with Tanimoto scoring via the ShapeTanimoto and ColorTanimoto functions as implemented in OpenEye (). Topomer CoMFA () was performed using the Sybyl software package, based on NBC1-6, 8, 11-20 […]


ChemMaps: Towards an approach for visualizing the chemical space based on adaptive satellite compounds

PMCID: 5538041
PMID: 28794856
DOI: 10.5256/f1000research.13086.r24274

[…] ltransferase; less diverse both 2D and 3D). Datasets were selected based on their different internal diversity (as measured with Tanimoto index/MACCS keys for 2D measurements and Tanimoto combo/OMEGA-ROCS for 3D; see in ). Data sets in this work have approximately the same number of compounds except for HDAC1 and DrugBank, which were selected to benchmark the method in larger databases ( ). We ev […]


In silico discovery of substituted pyrido[2,3 d]pyrimidines and pentamidine like compounds with biological activity in myotonic dystrophy models

PLoS One
PMCID: 5459475
PMID: 28582438
DOI: 10.1371/journal.pone.0178931

[…] ödinger 2014 suite [,], considering the radial fingerprints properties. Scaffold analysis was conducted using Scaffold Hunter (Supporting Information, ) [].Similarity screening was performed with the ROCS tool from the OpenEye suite []. The chemical library was selected from a subset of the ZINC database (clean lead-like, 250 ≤ MW ≤ 350, xlogP ≤ 3.5 and rotatable bonds ≤ 7) []. First, 100 conforme […]


Molecular dynamics simulations reveal ligand controlled positioning of a peripheral protein complex in membranes

Nat Commun
PMCID: 5431895
PMID: 28232750
DOI: 10.1038/s41467-016-0015-8

[…] d, and all other residues were protonated according to each one’s pKa value at pH 7.4.To obtain its bound pose, PDBu was overlaid with the structurally similar cocrystallized phorbol 13-acetate using ROCS,. The bryostatin 1 bound pose was found by first performing a conformational search using OMEGA,, docking these structures using FRED–, and using the highest scoring structure for further simulat […]


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ROCS institution(s)
OpenEye Scientific Software, Santa Fe, NM, USA

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