QIKPROP DATA
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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