Computer-aided Drug Design

If you are in one of the following situations, Van Drie Research may be able to help:

• You are wrapping up a first-generation program, and are now looking to gear up a second-generation effort. You need some new perspectives on your SAR, and your target.
• Your drug design loop is firing on all cylinders - chemists are synthesizing lots of molecules, and they are being assayed quickly - but your progress towards your target profile is short of what you'd like.
• Your lead optimization has 'hit a wall', progress comes grudgingly, and you want to know if it's time for a new scaffold, and if so, you are looking for new ideas for scaffolds.
• You are just beginning to conceive of a project, and you need novel chemical starting points.

We are industry leaders in the application of computer-aided drug design (CADD) to drug discovery research. We are drug hunters first, not technology geeks.

Our experience ranges over the main topics of CADD:

• structure-based design. If you have an Xray structure of your drug target, CADD collaborations will ensure that your chemistry efforts will take full advantage.
• ligand-based design. If you do not have an Xray structure, there is still much that CADD can do. We can build models, e.g. pharmacophore models, to help you comprehend your SAR and use that to design novel analogs.
• library design. While this once connoted primarily diversity-based design of libraries with hundreds of thousands of compounds, this is now more commonly used in hit followup, e.g. taking a weakly-active hit and building libraries of hundreds of compounds based on that hit.
• virtual screening. This encompasses a variety of computational techniques to identify novel chemical starting points without the use of HTS. This may use docking, or a pharmacophore model, or other methods.
• ADME/tox modelling. We can use your data to build proprietary models for various off-target activities, e.g. Cyp's, hERG.

We can help augment CADD in your organization in a variety of ways. Scenarios include:

• You have CADD technology and scientists in place today but have a temporary gap, i.e. an excess of demand for CADD work compared to your resources. We can come in on a project-specific basis.
• You have CADD in place today and a specific need not being addressed with current technology. We can help custom-build computational tools that fit your needs.
• You have no CADD in place today and are wondering how to establish that. Many small companies, with fewer than 25 chemists, often wonder how they can access world-class CADD capabilities common in Big Pharma, but are daunted by the hurdles. We can help you navigate those.
• You have no CADD in place today, but you require execution of a specific CADD-based project, e.g. performing a virtual screen to identify leads for a chemistry effort.

We maintain a broad network of relationships with leaders in CADD, pharmaceutical chemistry, biophysics, etc. to ensure that we are aware of the latest research advances, to ensure that our clients are taking full advantage of them.