ONTOMINE - In silico bioactivity, adverse effect and toxicity screening

Related services

• Toxicity and safety models
• Metabolites in safety testing (MIST)
• CYP identification, inhibition and induction
• Metabolite identification and stability
• Pre-clinical pharmacokinetics
• ONTOMINE ADME - In silico models for logP, logD, logS, pKa

Ontomine and comparison to other existing methods

Other currently used bioactivity prediction approaches can be classified into three categories: 

• graph theoretic and substructure, topological and physicochemical chemical descriptors
• maximum common substructures, fingerprints similarities and machine learning methods
• atom neighbourhood methods

However, these methods are currently limited by factors like distance metrics dependance, cut-offs not being representative of activity, hard to build QSAR models at several different levels, e.g. drug targets, bio processes and therapeutic area as well as interpretation of results.

Ontomine (US patent pending) is alternative to these methods, transforming the structural information for chemically, biologically or pharmacologically related molecules to a hierarchical schema of concepts and descriptors. Ontomine discovers patterns in the related schema and predicts biological activity, using rules inferred from analyzing the patterns. One significant advantage of Ontomine algorithms is that they enable scaffold hopping, since the core scaffold is not conserved when patterns characteristic of an activity is discovered.

Ontomine patterns represent “necessary but not sufficient” conditions for bioactivity irrespective of a scaffold. Explicit scaffold hopping can be performed by generating constitutional isomers and selecting interesting molecules using the rule base. The results of Ontomine are presented as simple understandable patterns representative of activity. Further, Ontomine predictions are scalable to millions of molecules. In addition, the curated Ontomine datasets can be appended with internal datasets of measured molecule activities of in-house compound collections.

See videos of Ontomine from these links:
  


  

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-ADME approches.

Availability of Ontomine

We offer Ontomine predictions both as a service and as a licensed software. We also offer evaluation of the predictions of Ontomine and Ontomine-ADME 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

Pllease follow this link to retrieve a fact sheet of Ontomine bioactivity prediction
Please follow this link to retrieve a white paper on in silico scaffold hopping
Please follow this link to retrieve a fact sheet of In silico toxicity prediction
Please follow this link to retrieve a fact sheet of In silico hit ID and scaffold hopping
Please follow this link to retrieve a white paper on our In silico lead optimization technologies

For more information, contact us from this link.