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INVDOCK specifications


Unique identifier OMICS_33476
Software type Application/Script
Interface Command line interface
Restrictions to use License purchase required
Input data The 3-D structure of the small molecule.
Operating system Unix/Linux
License Commercial
Computer skills Advanced
Stability No
Maintained No


No version available


INVDOCK citations


Docking based inverse virtual screening: methods, applications, and challenges

Biophysics Rep
PMCID: 5860130
PMID: 29577065
DOI: 10.1007/s41048-017-0045-8

[…] veloped to narrow down the targets of interest for further experimental validation.An example of docking-based IVS for multi-target identification can be found in a recent work by Zhao et al. (). The INVDOCK program (Chen and Zhi ) was employed to search potential protein targets for astragaloside-IV (AGS-IV). The AGS-IV is one of the main active ingredients of Astragalus membranaceus Bunge, a tra […]


The Biological Activities of Sesterterpenoid Type Ophiobolins

Mar Drugs
PMCID: 5532671
PMID: 28718836
DOI: 10.3390/md15070229

[…] e mRNA expression levels of calmodulin and the toxicity of 1 []. However, it is certain that the mechanism of Ophs’ cytotoxicity has relation with Ca2+ implicated cell activities.The inverse docking (INVDOCK) analysis indicated that 40 could bind to GSK3β. The cyclin D1 degradation and G1 phase arrest caused by 40 was abolished, while GSK3β was deleted using siRNA []. Though 1 [] and 40 [] were fo […]


Predicting the Reliability of Drug target Interaction Predictions with Maximum Coverage of Target Space

Sci Rep
PMCID: 5476590
PMID: 28630414
DOI: 10.1038/s41598-017-04264-w

[…] particular model type: supervised learning (e.g. Naïve Bayes Classifier, , TAMOSIC, Kernel Classifiers), unsupervised learning (e.g. SEA, SuperPred, ChemProt-2.0) or structure-based (e.g. TarFisDock, INVDOCK, PharmMapper). On the other hand, ligand-centric methods are based on calculating the similarity of a very large number of target-annotated molecules to the query molecule. This nomenclature i […]


The scoring bias in reverse docking and the score normalization strategy to improve success rate of target fishing

PLoS One
PMCID: 5308821
PMID: 28196116
DOI: 10.1371/journal.pone.0171433

[…] nstrated to be useful in target identification and some of the predicted results have been verified by bioassays and crystallographic studies. For example, a reverse docking study by Chen et al. used INVDOCK to identify therapeutic targets of medicinal herbal ingredients as well as synthetic chemicals and the majority of identified therapeutic targets have been confirmed[]. In 2012, Eric et al. us […]


Using reverse docking to identify potential targets for ginsenosides

PMCID: 5628352
PMID: 29021701
DOI: 10.1016/j.jgr.2016.10.005

[…] g technique to elucidate and/or confirm therapeutic values and side effects of ginsenosides by screening a target protein database against them. Chen et al have used a reverse docking method, called INVDOCK, to extract possible drug targets by predicting interactions between compounds including ginsenoside Rg1, which are found in medicinal plants, and human and mammalian proteins. However, in ord […]


Identification of Toxic Pyrrolizidine Alkaloids and Their Common Hepatotoxicity Mechanism

Int J Mol Sci
PMCID: 4813181
PMID: 26959016
DOI: 10.3390/ijms17030318

[…] INVDOCK [] was used as a reverse docking tool to find the potential targets of PAs. The targets of a small molecule were identified by computer-automatically simulation, by docking the molecule into a […]


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INVDOCK institution(s)
Department of Computational Science, National University of Singapore, Singapore

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