Synthetic Chemistry + CADD = Muse Invent

Synthetic Chemistry + CADD = Muse Invent

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Do we already have all the chemistry we need for success in drug discovery?

Is the existing library of compounds that are available to drug discovery researchers sufficient to meet the needs of drug discovery? As I visit with colleagues in pharmaceutical discovery, I hear several viewpoints. One viewpoint is that with virtual screening, fragment based discovery, and other approaches, it is no longer rate limiting to find leads, or often times, multiple lead series. Finding chemical leads is not the bottleneck in drug discovery that it was 15 years ago.

On the other hand, I also hear a viewpoint that within certain target classes, it is increasingly difficult to find novel intellectual property; IP space is becoming very crowded and everyone has trolled through the same library of chemistry that was developed over the past 50 years of pharmaceutical research.

Another challenge I hear is that pharmaceutical discovery is now beginning to tackle target classes that were previously viewed as “undruggable” but that new or novel chemotypes may be needed for success.

In addition, it is clear that discovery projects now consider many drug parameters much earlier in the discovery process. Focusing on optimizing a single property, such as receptor binding, only to hit stumbling blocks of undesirable physical or ADME properties can delay or derail projects. To accelerate discovery, we need to start in medicinally relevant areas of chemistry space that consider the physical chemical and ADME properties for example.

Finally, customers have given me the feedback that they’ve often had the experience of finding an ideal candidate molecule in silico, only to discover that the “wet lab” chemists had no idea how to synthesize it.

I propose that a better marriage of the worlds of synthetic chemistry and drug design will help us address these challenges. Tools that will help researchers explore the universe of synthetically accessible compounds and identify the new islands of medicinally relevant chemistry are needed. To that end, we have developed Muse® Invent™; to bring together the worlds of synthetic chemistry with classic drug design to provide a solution to the challenges facing our discovery efforts.

Please—share your thoughts. Do we need “new chemistry” or are the existing libraries adequate?  And if we need “new chemistry”, what approaches will help guide us?

Ready to learn more?

For a more in-depth view, our webinar, “Reaction Driven Molecular Invention: Generating Synthetically Feasible Design Ideas.”

To learn more about how to systematically leverage the many benefits of M&S across a drug development program, read this white paper.

Brian Masek

About the Author

Dr. Brian Masek is a product manager and lead scientist at Certara. Prior to coming to Certara, Dr. Masek spent 15 years in the pharmaceutical industry where he developed novel tools to improve CADD. In his free time, he enjoys spending time with his family and listening to jazz and playing fetch with Enzo and Kenzie, the family dogs.