Small molecules have been the major source of new drugs. New drugs, however, require new molecules as the target space is limited and overused in-stock collections are less and less capable to provide new chemical entities. As an analogy, in-stock is a mere fishing pond with a few million compounds at best and many fishermen seeking for a good catch. Virtual compounds, by comparison, comprise an ocean of billions of options that wait to be caught. The crux lies of course in the ability of turning virtual into real, otherwise your catch in the virtual ocean would just remain wishful thinking… Our solution is to define the virtual space based on qualified building blocks and validated chemistry procedures. It has been first introduced as the REAL database (REAL = readily accessible) containing many millions of new molecules. Further exploration of this concept utilizing the CoLibri technology allowed us to expand way beyond compound enumeration and generate a searchable space of over 1/2 billion molecules. This space is based on over 100 synthetic procedures involving more than 50,000 building blocks. The technology supports fast similarity searching in the space and convenient analysis of the results. The generated molecules are by definition highly feasible and can be delivered within industry-accepted lead time and a reasonable price. We present the general concept and composition of the space as well as application scenarios to exemplify the use of this vast new resource.

Advantages of an ocean of compounds over the usual fishing pond

255th National Meeting (2018)

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