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Induced Fit specifications

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Unique identifier OMICS_18938
Name Induced Fit
Alternative name Induced Fit Docking (IFD)
Software type Application/Script
Interface Graphical user interface
Restrictions to use None
Operating system Unix/Linux
Computer skills Medium
Stability Stable
Maintained Yes

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Maintainer


  • person_outline Ramy Farid <>

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Publication for Induced Fit

Induced Fit in publications

 (15)
PMCID: 5817085
PMID: 29492402
DOI: 10.3389/fchem.2018.00023

[…] compounds were selected following virtual screening based on docking score range (−13.041 to −8.0)., the top 20 compounds screened through virtual screening were validated through blind docking, induced fit docking, and pharmacophore generation. the validated compounds were then used for further studies., blind docking using sp and xp was done without specifying the active site residues. […]

PMCID: 5786060
PMID: 29374167
DOI: 10.1038/s41598-017-14902-y

[…] during the simulation, 7 and 10 are located at the interface of the two chains of the c terminal domain, maintaining a good number of interactions (fig. ) with the amino acids singled out in the induced fit docking results analysis (see above). from the analysis of the protein-ligand (p-l) contacts (fig. ), in addition to further interactions of 7 with hsp90 (namely with leu676, glu624, […]

PMCID: 5666784
PMID: 28984824
DOI: 10.3390/ijms18102102

[…] as one of the most efficient virtual screening tools and, notably, it supports parameterization to a satisfactory extent by including adjustment of factors such as docking accuracy and simulation of induced-fit effects. on the other hand, in the absence of a suitable docking template the alternative ligand-based approach is usually pursued. the high-performance rapid overlay of chemical […]

PMCID: 5131271
PMID: 27905566
DOI: 10.1038/srep38167

[…] was finally submitted to a restrained minimization (opls2005 force field) that was stopped when the root-mean-square deviation (rmsd) of heavy atoms reached 0.30 å. docking studies. the schrodinger induced fit docking extended sampling protocol was used for docking studies of pip2 on the optimized kv7.2 configuration. the docking space, centered on the pip2 molecule, was defined as a 32 å3 […]

PMCID: 5037785
PMID: 27618029
DOI: 10.3390/ijms17091508

[…] to the residues, and the ligands with more interactions conserved throughout most of the poses were selected. binding free energy calculations were performed on the top two poses generated during induced-fit docking of each compound. these complexes between the tram tir homology model and each ligand were ranked according to this analysis and a final structural analysis of the ligand/receptor […]

Induced Fit institution(s)
Schrodinger, Inc., New York, NY, USA

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