Big pharma screening collections: more of the same or unique libraries? The AstraZeneca–Bayer Pharma AG case

PKOM: A tool for clustering, analysis and comparison of big chemical collections

“…It comes from its etymology that structural chemistry and informatics are the two most important components, hiding nevertheless the importance of the contribution of other fields such as Data Mining. We would like to detail in this section the data mining operations that can be achieved through the use of PKOM, such as clustering, similarity, diversity, deorphaning, densification, enrichment and comparison of collections which are key concepts in the construction of an in-Silico chemical collection (see [15][16][17][18][19][20] for examples); and how we integrate them in its evolution by means of innovative and efficient in-house data mining tools based on PKOM.…”

Modern Lead Generation Strategies

“…Most large major pharmaceutical companies have come to realize that the storage, curation, and dispensing of a compound library comes along with high infrastructure costs. The ceiling appears to be somewhere in the low millions (e.g., AstraZeneca recently claimed 1.41 million compounds and Bayer 2.75 mil lion compounds) [8]. In order to move exponentially beyond this, major invest ments in infrastructure must occur, which in the current cost-savings environment of drug discovery appear unlikely.…”

Addressing the Right Targets in Oncology: Challenges and Alternative Approaches

“…95,96 Finally, DNA-encoded chemical libraries have the potential for the synthesis and interrogation of hundreds of millions of compounds through affinity selection followed by deconvolution of the chemical display library to identify discrete screening hits. 97 Collaborative models, such as the one recently described by AstraZeneca and Bayer Pharma AG, 98,99 are also forging new ways to improve the chemical diversity of screening libraries. In this instance, the sharing of compound collections between the two companies, with suitable measures in place to protect intellectual property, was shown to be a valid strategy to quickly enhance the coverage of chemical space in respective screening collections.…”