Chemoinformatics and Molecular Modeling 

 Some examples of areas of expertise Include:

  • Design of Chemical Libraries for Screening
  • Molecular diversity analysis; full spectrum of chemoinformatics applications
  • Virtual screening, docking, pharmacophore development
  • Homology modeling
  • Protein design
  • Data Management, Chemical data handling
  • Machine Learning applied to drug optimization

For small molecules, peptides, proteins, RNA. We have a comprehensive understanding of the full drug discovery cycle that allows our customers to have a partner that not only handles the tools but also is familiar with the needs of a drug discovery program.

We have carried out a number of projects using molecular modeling to guide different aspects of the lead discovery and optimization process for a variety of targets for companies large and small. We have worked with clients to design libraries for screening for a variety of targets, provided training in chemoinformatics and structure based design, we help select the most appropriate set of commercial tools to be deployed in an organization.


Custom Scientific Software Development

We develop scientific software solutions

Integration of our off-the-self products into an enterprise system or devising new algorithms and computational solutions to a challenging problem is our most frequent request. Our team has skills programming in diverse environments from Javascript to C++.

Beyond computational chemistry. For example, we developed a software tool to help in the assessment of photo-oxidative damage of the retina induced by blue light. The result was an increase in throughput of over 10 fold for our client with a more accurate and complete set of results. The project required processing of high resolution images from a virtual microscope. The images were then processed by our algorithms to evaluate apoptosis in retinal pigment epithelial cells and automates the analysis of the distribution of viable cells after exposure relative to the optic nerve. This example shows that we know how to process images, handle very large data files, perform analysis of the data.

We have a number of other examples including a tool to perform analysis of trends in publication topics by mining public sources of data; chemical image processing; project management for drug discovery, and multiple other projects. 








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Our customers are companies from very large to very small and are located throughout the world.

For more information please contact us.