Qikprop3

Manufactured by Schrödinger

Sourced in United States

Qikprop3.5 is a computational tool that predicts the physicochemical properties and pharmaceutical relevance of molecular structures. It provides a comprehensive analysis of various molecular descriptors, including aqueous solubility, intestinal absorption, and blood-brain barrier permeability, among others. The software is designed to assist in the drug discovery and development process by evaluating the potential druglikeness of candidate compounds.

Automatically generated - may contain errors

Lab products found in correlation

Qikprop, by Schrödinger (1 mentions)

4 protocols using qikprop3

In silico ADME Predictions and Toxicity Analysis

Check if the same lab product or an alternative is used in the 5 most similar protocols

The identified
top hit ligand was subjected to in silico ADME predictions using Qikprop
3.5 (Schrödinger, LLC, New York, NY, 2012). The compound was
also checked for significant physiochemical properties within the
allowed range to be considered as a potential lead. Further, GSK 4/400
Rule (FAF-Drug 3) and Pfizer 3/75 Rule were also implemented to evaluate
the drug safety profiling and toxicity,^{87 (link)} wherein the compound was found to be fit with higher confidence.^{85 (link)}

John A., Vetrivel U., Sivashanmugam M, & Natarajan S.K. (2020). Microsecond Simulation of the Proteoglycan-like Region of Carbonic Anhydrase IX and Design of Chemical Inhibitors Targeting pH Homeostasis in Cancer Cells. ACS Omega, 5(8), 4270-4281.

+ Open protocol

+ Expand

In Silico Evaluation of Ligands

Check if the same lab product or an alternative is used in the 5 most similar protocols

For the cross-validation of the ligands as an efficient therapeutic candidate, ligands structural and behavioral properties were analyzed.. Wide ranges of properties were evaluated including Lipinski's Rule of Five (Lipinski 2004 ), drug-likeness, molecular weight, and bioavailability. These parameters were assessed through various online servers and tools including, Molinspiration (http://www.molinspiration.com), Drug-likeness tool (Oprea 2000) , and OSIRIS Property Explorer (Sander 2001) . The absorption, distribution, metabolism, excretion, and toxicity (ADMET) were also assessed for the selected compounds. The ADME SARfari (Davies et al. 2015) , admet-SAR (Cheng et al. 2012) , Swiss database (Wirth et al. 2013) , and QikProp (3.5) (Schrödinger 2012) were used for these assessments.

Oany A.R., Pervin T, & Moni M.A. (2021). Pharmacoinformatics based elucidation and designing of potential inhibitors against Plasmodium falciparum to target importin α/β mediated nuclear importation. Infection, genetics and evolution : journal of molecular epidemiology and evolutionary genetics in infectious diseases, 88.

+ Open protocol

+ Expand

ADME Properties Prediction for Drug Design

Check if the same lab product or an alternative is used in the 5 most similar protocols

The absorption, distribution, metabolism, and excretion properties were calculated by Qikprop 3.2 (Schrodinger, LLC, New York)[26 ] which predicts physically significant and physiochemical descriptors of potential drug compounds.[27 (link)] The bioactive compounds were neutralized before being used by Qikprop. This step is crucial, as Qikprop is incapable to neutralize a structure and no properties will be generated in the normal mode. The program predicts principle descriptors and physiochemical properties along with detailed analysis of log P (octanol/water), QP% (human oral absorption), and log HERG (HERG K channel blockage). It also estimates the acceptability of the compounds based on the Lipinski's rule of five, which are necessary for rational drug design.[28 (link)]

Sudha A, & Srinivasan P. (2014). Bioassay-guided isolation, identification and molecular ligand-target insight of lipoxygenase inhibitors from leaves of Anisomeles malabarica R.Br.. Pharmacognosy Magazine, 10(Suppl 3), S596-S605.

+ Open protocol

+ Expand

Molecular Descriptor Calculation for Compound Screening

Check if the same lab product or an alternative is used in the 5 most similar protocols

QikProp 3.2 software package (Schrödinger, New York, NY, USA) was used to calculate the molecular descriptors, which are the numerical values that assesses the properties of the compounds. The criterion of lead-like, drug-like, and KDS are listed in terms of the six respective molecular descriptors in Table 3 [76 (link),77 (link),78 (link)]. The reliability of QikProp is established for the calculated descriptors [82 (link)].

Mak O.W., Chand R., Reynisson J, & Leung I.K. (2019). Identification of Isoform-Selective Ligands for the Middle Domain of Heat Shock Protein 90 (Hsp90). International Journal of Molecular Sciences, 20(21), 5333.

+ Open protocol

+ Expand

About PubCompare

Our mission is to provide scientists with the largest repository of trustworthy protocols and intelligent analytical tools, thereby offering them extensive information to design robust protocols aimed at minimizing the risk of failures.

We believe that the most crucial aspect is to grant scientists access to a wide range of reliable sources and new useful tools that surpass human capabilities.

However, we trust in allowing scientists to determine how to construct their own protocols based on this information, as they are the experts in their field.

Ready to get started?

Revolutionizing how scientists
search and build protocols!