DNA-encoded Libraries Meet Artificial Intelligence

Since DEL technology offers access to essentially the largest chemical space available on the market, this big data technology is a natural fit for big data analytics and modeling technologies offered by the field of artificial intelligence -- and some companies have already been chasing this opportunity. 

A notable deal took place in 2020, when Insitro, a leading player in the application of machine learning for drug discovery, founded by Daphne Koller, acquired Haystack Sciences. Haystack’s machine learning-based platform combined multiple elements of their DEL technology, including the capability to synthetize broad, diverse, small molecule collections, the ability to execute iterative follow-up, and a proprietary semi-quantitative screening technology, called nDexer™, that generates higher resolution datasets than possible through conventional ‘panning’ approaches. 

In 2020, Google Research published results of their collaborative effort with X-Chem, one of the leading players in the DEL technology space, in an article “”, where they demonstrate an effective new method for finding biologically active molecules using a combination of physical screening with DNA-encoded small molecule libraries and virtual screening using a graph convolutional neural network (GCNN). This research has led to the creation of the Chemome initiative, a cooperative project between our Accelerated Science team and ZebiAI, a platform that applies massive experimental DNA encoded library data sets to power machine learning for drug discovery.