Predicts octanol-water partition coefficient, LogP, for any small organic molecule, calculates LogD for dissociative systems at a given pH, and estimates drug-likeness
Quantum LogP software predicts octanol-water partition coefficient, LogP, for any small organic molecule (both charged and non-charged molecular structures), calculates LogD for dissociative systems at a given pH, and estimates drug-likeness.
The accuracy of calculations for most structures is about 0.7 logP units.
The results of calculations are represented in logarithmic (LogP) units.
Advantage of quantum computational chemistry software.
The main advantage of Quantum software is the quality of underlying physical models.
Most of competing approaches use different kinds of fragment based descriptors to calculate the molecular properties from known properties of similar compounds (Qsar).
Such models rely heavily on additivity of molecular properties, are often overparametrised and lack direct physical justification.
As a result, the prediction power of the models may be very good for structures similar to those used in the training set and may not be sufficient for absolutely novel compounds.
Quantum derives molecular properties from first principles based models directly using advanced quantum mechanical analysis of molecular interactions and thermodynamics.
As a consequence, Quantum has much more predictive power than its competition, but, at the same time, are being licensed on the reasonable terms.
It is fast and reliable, has an easy to use interface.
Try on-line demo.
You can find more information and try on-line Demo version now.
You don't need any registration.
Note that the on-line version is limited in its capabilities.
Log P calculator:.
Single user one year license -US$650.
Perpetual single user license - US$1950.
Multiple one year license - US$1300.
Perpetual multiple license - US$3900.
Using of Quantum software is a great way to characterise compound collections.
It also helps you to select structures for future synthesis.
Quantum can perform the LogP calculations using its own datacentre and feed the results into your databases.
For 500,000 substances it will cost about $3000-$5000 depending on the complexity of the provided compounds.
