Finding molecules with completely new structures is of ever-growing importance. Lately, searching in vast virtual compound spaces is experiencing an unseen wave of success in this domain. The reason is simple: compound vendors have started to encode their reaction knowledge and offer billions of compounds that they can theoretically make as “compounds-on-demand”. Based on robust reactions and highly suitable building blocks, quick and inexpensive synthesis with high success rates is possible. However, with just one 3-component reaction and 1000 reagents in each position, 1 billion compounds become accessible. Therefore, the traditional search for the needle in the haystack has turned into a search for many needles albeit in a mighty haystack.
In this webinar we explain what a chemical space actually is, how chemical spaces are built based on reactions and reagents. We show you how to explore such spaces by similarity searching, including a successful application example. You will see how traditional library searches are doomed to fail due to the combinatorial explosion, whereas our space concept has proven successful with spaces the size 1020 virtual products. Think about this number as an enormous haystack, but it’s also loaded with many valuable needles. Last but not least, we will show you how we explore chemical spaces in 3D, with a novel docking strategy. This method has been applied successfully on a number of internal projects. Here we will first disclose some recent results.