QIKPROP DATA

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 QIKPROP DATA

QikProp is a software tool in the Schrödinger suite used in molecular

modeling and drug discovery. It is designed to predict various

physicochemical and ADME (Absorption, Distribution, Metabolism, and

Excretion) properties of small molecule compounds. This data provides

valuable insights into the drug-likeness and developability of potential drug

candidates. It helps researchers prioritize compounds with favorable

physicochemical and ADME properties, increasing the chances of identifying

successful drug candidates early in the drug discovery process. By utilizing

QikProp predictions, researchers can efficiently screen and prioritize many

compounds, saving time and resources in the drug development pipeline.

Qikprop data has a wide range of properties. Here, we will discuss a few of

them.

1. donorHB: Estimated number of hydrogen bonds that would be

donated by the solute to water molecules in an aqueous solution.

Values are averages taken over several configurations, so they can be

non-integer.

Range of the recommended value: 0.0-6.0

2. acceptHB: Estimated number of hydrogen bonds that would be

accepted by the solute from water molecules in an aqueous solution.

Values are averages taken over many configurations, so they can be

non-integer.

Range of the recommended value: 2.0-20.0

3. QPPCaco: Predicted apparent Caco-2 cell permeability in nm/sec.

Caco2 cells are a model for the gut-blood barrier. QikProp predictions

are for non-active transport.

Range of recommended value: <25 Poor; >500 Great.

4. QPPMDCK: Predicted apparent MDCK cell permeability in nm/sec.

MDCK cells are considered to be a good mimic for the blood-brain

barrier. QikProp predictions are for non-active transport.

Range of recommended value: <25 Poor; >500 Great.

5. Percent Human Oral Absorption: Predicted human oral absorption on

0 to 100% scale. The prediction is based on a quantitative multiple linear

regression model. This property usually correlates well with Human

Oral Absorption, as both measure the same property.

Range of recommended value: <20% Poor; >80% High.

6. Rule of five: Number of violations of Lipinski‟s rule of five. The rules

are: mol_MW < 500, QPlogP o/w < 5, donorHB ≤ 5, accptHB ≤ 10.

Compounds that satisfy these rules are considered druglike.

The maximum number is 4.

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