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istar specifications


Unique identifier OMICS_12313
Name istar
Interface Web user interface
Restrictions to use None
Input data The input to idock includes a rigid receptor, a set of flexible ligands, and a cubic box, which is used to restrict the conformational space to a particular binding site of the receptor.
Output data The output from idock includes predicted conformations and their predicted binding affinity.
Parallelization MapReduce
Computer skills Basic
Stability Stable
High performance computing Yes
Maintained Yes


No version available


  • person_outline Hongjian Li

Publication for istar

istar citations


Econazole nitrate inhibits PI3K activity and promotes apoptosis in lung cancer cells

Sci Rep
PMCID: 5740072
PMID: 29269744
DOI: 10.1038/s41598-017-18178-0

[…] dividually docked to the ATP binding pocket of PI3Kα and then sorted in ascending order of their predicted binding free energy. The visual docking results using the 4JPS entry are available at Eight compounds (Table ) were selected for subsequent investigation. […]


Identification of Clinically Approved Drugs Indacaterol and Canagliflozin for Repurposing to Treat Epidermal Growth Factor Tyrosine Kinase Inhibitor Resistant Lung Cancer

PMCID: 5712561
PMID: 29238696
DOI: 10.3389/fonc.2017.00288

[…] t EGFR kinase domain, and ranked in ascending order of their estimated binding free energy. The docking results (predicted binding poses of the compounds) can be openly visualized by accessing PDB ID 3W2R can be changed to 4I22, 4RJ8, or 5HG7 to view the other docking results using the corresponding protein conformation). The top-scor […]


In silico based identification of human α enolase inhibitors to block cancer cell growth metabolically

Drug Des Devel Ther
PMCID: 5695255
PMID: 29180852
DOI: 10.2147/DDDT.S149214

[…] Molecular docking and screening were undertaken using the CUDA supported multithreading screening program, idock, in a server hosted by the Chinese University of Hong Kong (, A grid box encompassing the amino acid side chains involved in catalytic process, including Glu167, Glu210, Lys343, and Lys394, and stabilized substrate and metal cofac […]


Web3DMol: interactive protein structure visualization based on WebGL

Nucleic Acids Res
PMCID: 5570197
PMID: 28482028
DOI: 10.1093/nar/gkx383

[…], while PV and 3DMol.js directly use low-level APIs. These tools offer basic solutions to present molecules in web browsers. GLmol is reused in several applications, such as iview ( () and ChemDoodle ( (); PV is the default visualization engine of SWISS-MODEL ( (); and both NGL and PV have […]


Web based volume slicer for 3D electron microscopy data from EMDB

J Struct Biol
PMCID: 4819904
PMID: 26876163
DOI: 10.1016/j.jsb.2016.02.012

[…] es this () but given the diminishing support for Java applets in modern browsers it is becoming increasingly likely that we will need to consider other solutions such as WebGL (e.g., iview (); Integrated visualisation of cellular and molecular structure data will require overlaying segmentations onto map slices in the Volume browser. Unfortunately, support for […]


Principles and Overview of Sampling Methods for Modeling Macromolecular Structure and Dynamics

PLoS Comput Biol
PMCID: 4849799
PMID: 27124275
DOI: 10.1371/journal.pcbi.1004619

[…] iguration. Established and widely-adopted software now exist and include DOCK [], FlexX [,], GOLD [,], Autodock [–], Glide [], RosettaLigand [,], SwissDock [], Surflex-Dock [], DOCKLASP [], rDock [], istar [], and more. The majority of existing software employ evolutionary algorithms that approach the problem of protein-ligand binding under stochastic optimization, where the goal is to find the lo […]


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istar institution(s)
Department of Computer Science and Engineering, Chinese University of Hong Kong, Shatin, New Territories, Hong Kong; European Bioinformatics Institute, Cambridge, UK

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