ONTOMINE ADME - In silico models for logP, logD, logS, pKa

Related services

• ONTOMINE - In silico bioactivity, adverse effect and toxicity screening
• In silico scaffold hopping and optimization
• In silico library design
• Life-science computational workflow development
• Pharmacokinetics
• Experimental logP, logD, logS, pKa analysis
• Caco-2, MDCK and PAMPA permeability
• Plasma protein binding
• In vitro assay development

Ontomine-ADME is a software for predicting intrinsic physicochemical and some ADME parameters for organic compounds, thus facilitating drug discovery.
In typical drug discovery pipeline, Ontomine-ADME can act as a filter to ensure that the compounds to be synthesized and tested are first predicted to have the required physicochemical and ADME within set prediction limits, so that assay studies of efficacy, pharmacokinetics and toxicity are feasible.

In silico screening workflows can be composed of Ontomine-ADME for physicochemical and ADME properties, Ontomine for bioactivity, adverse effect and toxicity predictions as well as other common (like Lipinski's rules-of-five) and custom filters. Click these links for more on our workflow and Ontomine approches.

Features

Our physico-chemical ADME model includes the following predictors

• logS - Aqueous Solubility
• Intrinsic aqueous solubility of organic compounds predicted in logS, moles/L and grams/L units at 25 degree Celsius and pH 7
• logP - Partition Coefficient
• logP of organic compounds predicted at 25 degree Celsius and pH 7
• logD - Distribution Coefficient
• logD of organic compounds predicted at 25 degree Celsius and pH 7
• pKa - Ionization Constant of organic compounds predicted at 25 degree Celsius and pH 7

Case Studies

Following is some studies of logS predictions. Test compounds in the table below were selected based on their diversity in soluble nature.
Ontomine-ADME predicts aqueous solubility with accuracy for all test compounds having wide range of solubilities.

Availablity of Ontomine-ADME

We offer Ontomine-ADME prediction both as a service and as a licensed software. We also offer evaluation of the predictions of Ontomine-ADME and Ontomine software for your own molecules, please contact us for details.

For large scale studies, have access to one of the world's largest supercomputers for the most demanding computational simulations etc. work requiring large scale computational power.

All our services are tailored to the customers need. Click here for our other discovery informatics services.

More information

Please follow this link to retrieve a fact sheet of our Ontomine-ADME
Please follow this link to retrieve a white paper on Ontomine-ADME
Please follow this link to retrieve a white paper on in silico compound optimization

Contact us from this link.