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idock specifications


Unique identifier OMICS_03797
Name idock
Interface Web user interface
Restrictions to use None
Input data A protein, a search space defined by a center and a size in unit Å and a set of compounds to dock.
Input format PDB
Output data The predicted free energy, ligand efficiency, RF-Score, hydrogen bonds, molecular properties, link to substance information and supplier list of the successfully docked compounds and the predicted conformations of the top 1000 hit compounds.
Output format GZIP
Computer skills Basic
Stability Stable
Maintained Yes



  • person_outline Hongjian Li
  • person_outline Kwong-Sak Leung
  • person_outline Man-Hon Wong


Unique identifier OMICS_03797
Name idock
Software type Application/Script
Interface Command line interface
Restrictions to use None
Operating system Unix/Linux, Mac OS, Windows
Programming languages C, C++
License Apache License version 2.0
Computer skills Advanced
Version 2.2.2
Stability Beta




No version available



This tool is not maintained anymore.

Publications for idock

idock 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

[…] he US (FDA), UK (NHS), EU (EMA), Japanese (NHI), and Canadian (HC) authorities. Similarly, these compounds in Mol2 format were also converted to PDBQT format.The free and open source docking software idock v2.2.1 was used to predict the binding conformations and binding affinities of the 3167 compounds upon docking against the 8 PI3Kα structures. Program settings were tuned to make the conformatio […]


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

[…] 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-scoring compounds were man […]


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

[…] te compounds with unfavorable properties, which could potentially make experimental animals suffer in downstream preclinical tests or lead to early termination of clinical trial, the top 24 hits with idock score less than −7 kcal/mol were further evaluated for their ADMET properties, predicted by the admetSAR web server. (). In the absorption property analysis, all 24 hits are predicted to have go […]


A Large and Phylogenetically Diverse Class of Type 1 Opsins Lacking a Canonical Retinal Binding Site

PLoS One
PMCID: 4915679
PMID: 27327432
DOI: 10.1371/journal.pone.0156543

[…] cessible binding pocket was identified which was missing or highly diminished in canonical haloarchaeal opsins (, ). To identify candidate ligands for these novel binding pockets, we used the program iDock [] to screen 229,358 natural product ligands against the three structurally modeled ORP homologs. An overlap analysis of the results showed that, despite their structural similarity, the three o […]


Adapalene inhibits the activity of cyclin dependent kinase 2 in colorectal carcinoma

PMCID: 4626183
PMID: 26398439
DOI: 10.3892/mmr.2015.4310

[…] ver, to date, due to drug toxicity and low selectivity, these compounds are currently not available for clinical use.The present study was the first to perform a successful prospective application of idock (,) in identifying CDK2 inhibitors using a re-purposing strategy. idock is a novel and promising software developed by our group, which is free and open source under a permissive license, and wh […]


Machine‐learning scoring functions to improve structure‐based binding affinity prediction and virtual screening

PMCID: 4832270
PMID: 27110292
DOI: 10.1002/wcms.1225

[…] RF‐Score‐v3 (stand‐alone):‐score‐3.tgz RF‐Score‐v3 (embedded in a webserver for prospective VS88): Open Drug Discovery Toolkit: […]


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idock institution(s)
Department of Computer Science and Engineering, The Chinese University of Hong Kong, Shatin, Hong Kong

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