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Derek Nexus specifications


Unique identifier OMICS_16246
Name Derek Nexus
Software type Framework/Library
Interface Graphical user interface
Restrictions to use License purchase required
Operating system Windows
Computer skills Medium
Version 5.0
Stability Stable
Maintained Yes


No version available



  • person_outline Carol Marchant

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Publications for Derek Nexus

Derek Nexus citations


In Silico Prediction of Chemical Toxicity for Drug Design Using Machine Learning Methods and Structural Alerts

PMCID: 5826228
PMID: 29515993
DOI: 10.3389/fchem.2018.00030

[…] including the ocular and dermal pharmaceuticals and final products used in manufacturing, agriculture, and warfare (Wilhelmus, ; Kolle et al., ).Verheyen et al. evaluated the existing QSTR models in Derek Nexus, Toxtree and Case Ultra for the prediction of skin and eye irritation/corrosion, and found that the performance of those models is unsatisfactory because of narrow applicability domain and […]


In silico toxicology: comprehensive benchmarking of multi‐label classification methods applied to chemical toxicity data

PMCID: 5947741
PMID: 29780432
DOI: 10.1002/wcms.1352

[…] ndpoint (i.e., the binary relevance method), which can be laborious and computationally intensive when the number of toxicity endpoints is large. It should be noted that there are some systems (e.g., Derek Nexus, ToxTree,, and OECD QSAR toolbox) that include many pre‐built models to predict different toxicity endpoints. These tools contain many pre‐built models each aimed at predicting a single e […]


In Silico Studies Revealed Multiple Neurological Targets for the Antidepressant Molecule Ursolic Acid

PMCID: 5725542
PMID: 28034283
DOI: 10.2174/1570159X14666161229115508

[…] ADMET studies were performed using StarDrop software of Optibrium Ltd and integrated Derek Nexus module of LHASA Ltd [-]. UA was subjected for the ADMET profiling. […]


In Silico Prediction of Organ Level Toxicity: Linking Chemistry to Adverse Effects

PMCID: 5523554
PMID: 28744348
DOI: 10.5487/TR.2017.33.3.173

[…] organ level toxicity, the current set of alerts could be better defined. It should be noted that some structural alerts are already well defined and documented, for instance those present within the DEREK Nexus software []. However, as we more formally link alerts to toxicity pathways through the AOP, the alerts themselves will need to be defin […]


Mode of Action Analyses of Neferine, a Bisbenzylisoquinoline Alkaloid of Lotus (Nelumbo nucifera) against Multidrug Resistant Tumor Cells

Front Pharmacol
PMCID: 5418350
PMID: 28529482
DOI: 10.3389/fphar.2017.00238

[…] ware (Optibrium, Cambridge, UK) was used to evaluate the druggability properties and toxicity of neferine. The ADME QSAR module of Stardrop was used to predict the druggability properties whereas the Derek Nexus module was used to predict the toxicities. ADME QSAR module helps to predict a broad range of ADME and physicochemical properties using a suite of high-quality QSAR models. Derek Nexus mod […]


Pharmacophore modeling and in silico toxicity assessment of potential anticancer agents from African medicinal plants

Drug Des Devel Ther
PMCID: 4938243
PMID: 27445461
DOI: 10.2147/DDDT.S108118

[…] Assessment of the toxicological profiles of the AfroCancer and NPACT datasets was run on the Derek Nexus platform. Derek Nexus is an expert, knowledge-based software that gives informative toxicity predictions quickly. The ability to predict potential toxicity of either the parent compound or […]


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Derek Nexus institution(s)
Lhasa Limited, Woodhouse Lane, Leeds, UK

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