QikProp protocols

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QikProp specifications


Unique identifier OMICS_15637
Name QikProp
Software type Package/Module
Interface Graphical user interface
Restrictions to use None
Operating system Windows
License Commercial
Computer skills Medium
Stability Stable
Maintained Yes


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QikProp in pipelines

PMCID: 3828397
PMID: 24209891
DOI: 10.1186/1752-153X-7-175

[…] out using the semi-empirical method pddg/pm3 [,,]. polar hydrogens were added. adme properties logp, logs, polar surface area, and apparent caco-2 permeability for each ligand were computed using qikprop [,]. conjugate gradient minimizations of the systems were performed using gromacs []. a grid was centered on the catalytic active site region and included all amino acid residues within a box […]

PMCID: 3374357
PMID: 22715301
DOI: 10.6026/97320630008466

[…] (v4.0). each structure was launched in ligprep (schrödinger) and energy minimized using the opls force field and geometrically optimized followed by lipinski's values/adme-tox prediction by using qikprop (schrödinger)., docking analysis of kn-murf1 was carried out using autodock (v4.2) with the aim of exposing the active site amino acid residues involving protein-ligand interactions […]

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QikProp in publications

PMCID: 5936786
PMID: 29761098
DOI: 10.3389/fchem.2018.00140

[…] and their implications regarding in vivo pharmacological effects., to assess the drug-like profiles of the six natural products, an in silico prediction of adme properties was performed using qikprop v4.3 module integrated into maestro 10.1, and 6-ecdca was used as the reference compound (table ). all physically significant descriptors and pharmaceutically relevant properties […]

PMCID: 5879447
PMID: 29632860
DOI: 10.3389/fchem.2018.00079

[…] having (i) mw <500 dalton; (ii) more than one violation or the lipinsky rules (lipinski et al., ), or (iii) more than two violation of the rule of three, or more than six #stars using the program qikprop (jorgensen, ). the #stars parameter indicates the number of property descriptors computed by qikprop that fall outside the optimum range of values for 95% of known drugs., the selected […]

PMCID: 5847527
PMID: 29531259
DOI: 10.1038/s41598-018-22690-2

[…] profile of compound 8c and to determine its potential as future drug candidate, we employed computational predictive methods. pharmacokinetic properties of compound 8c were predicted using the qikprop 3.5 program, integrated in maestro (schrödinger llc, new york, usa). as presented in table , the predicted properties of 8c are within the ranges predicted by qikprop for 95% of known oral […]

PMCID: 5843698
PMID: 29520505
DOI: 10.1007/s11095-018-2356-y

[…] and processed to produce an appropriate three-dimensional representation with the ligprep 3.0 application in schrödinger suite, accessible from the maestro interface (qikprop; schrödinger, llc; 2014). the ligprep 3.0 program used the following criteria: neutral charge state, generate possible tautomers, generate conformers, force field: opls_2005. a final energy […]

PMCID: 5879945
PMID: 29618901
DOI: 10.6026/97320630014060

[…] determine their preference to either of the receptor states in equilibrium., the lead compounds were further screened for their absorption, distribution, metabolism, excretion and toxicity using the qikprop program []., the various non-covalent interactions between a ligand and the molecular target all aimed at defining the ligand specificity, stability and affinity. molecular interaction study […]

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