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TOPKAT specifications


Unique identifier OMICS_16250
Alternative name TOxicity Prediction by Komputer Assisted Technology
Software type Package/Module
Interface Graphical user interface
Restrictions to use License purchase required
Operating system Unix/Linux, Windows
Computer skills Medium
Stability Stable
Discovery Studio
Maintained Yes


No version available


TOPKAT citations


Virtual screening, Docking, ADMET and System Pharmacology studies on Garcinia caged Xanthone derivatives for Anticancer activity

Sci Rep
PMCID: 5883056
PMID: 29615704
DOI: 10.1038/s41598-018-23768-7

[…] genase (LDH) enzymes when administered. These findings will be helpful to set dose-ranges. These studies were performed by using the ADMET PredictorTM, MetaDrugTM, MetaPrint2D, MedChem DesignerTM and TOPKAT module of Discovery Studio molecular modeling software. […]


Molecular Insights into the Interaction of RONS and Thieno[3,2 c]pyran Analogs with SIRT6/COX 2: A Molecular Dynamics Study

Sci Rep
PMCID: 5859274
PMID: 29556059
DOI: 10.1038/s41598-018-22972-9

[…] ers were calculated using QikProp v3.2 (Schrödinger, LLC, USA, 2015) and Discovery Studio 3.5 software. Lastly, the toxicity parameter was evaluated by calculating different standard properties using TOPKAT software–. […]


Molecular Docking Analysis of Phytic Acid and 4 hydroxyisoleucine as Cyclooxygenase 2, Microsomal Prostaglandin E Synthase 2, Tyrosinase, Human Neutrophil Elastase, Matrix Metalloproteinase 2 and 9, Xanthine Oxidase, Squalene Synthase, Nitric Oxide Synthase, Human Aldose Reductase, and Lipoxygenase Inhibitors

PMCID: 5669090
PMID: 29142407
DOI: 10.4103/pm.pm_195_16
call_split See protocol

[…] In this section, ligand preparation, target protein identification and preparation, molecular descriptors calculation, absorption, distribution, metabolism, and excretion (ADME), and Toxicity Prediction by Komputer-assisted Technology (TOPKAT) analysis were carried out according to the previously reported method[] as briefly stated below. […]


Molecular Simulation based Combinatorial Modeling and Antioxidant Activities of Zingiberaceae Family Rhizomes

PMCID: 5669121
PMID: 29142438
DOI: 10.4103/pm.pm_82_17
call_split See protocol

[…] The energy-minimized natural compounds were subjected to absorption, distribution, metabolism, and excretion (ADME)/Tox (ADMET) calculations using ADME-TOxicity Prediction by Komputer-assisted Technology (TOPKAT) (DS 3.5). The TOPKAT predicts structurally significant candidates and pharmaceutically relevant properties such as Ames mutagenicity, carci […]


In silico discovery and in vitro activity of inhibitors against Mycobacterium tuberculosis 7,8 diaminopelargonic acid synthase (Mtb BioA)

Drug Des Devel Ther
PMCID: 5338852
PMID: 28280303
DOI: 10.2147/DDDT.S119930

[…] ion, and hepatotoxicity were all determined using the ADMET protocol in DS4.0 (). Moreover, the toxicity potential (ie, carcinogenicity and mutagenicity) of the compounds was also predicted using the TOPKAT (TOxicity Prediction by Komputer Assisted Technology) protocol in DS4.0 (). […]


A stability indicating LC–MS/MS method for zidovudine: Identification, characterization and toxicity prediction of two major acid degradation products

PMCID: 5790685
PMID: 29404043
DOI: 10.1016/j.jpha.2017.01.006

[…] shows TOPKAT predicted toxicity profile of AZT and its degradation products. The toxicity of degradation products was compared and calculated with AZT in different models. Degradation products showed higher […]


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TOPKAT institution(s)
BIOVIA, San Diego, CA, USA

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