![]() But who can guarantee that the perfect molecule is in one of the 5-10 cups you take from the pool? Chances at best are 1 in a million. High-throughput virtual screening (HTVS) usually involves around five to ten millions of compounds which would be the same as looking for one specific grain in five to ten cups of sand. ![]() Now, think of these individual grains of sand to represent possible drug candidates and you are looking for the one golden molecule. This volume, in turn, contains approximately 1013 grains of sand. Our latest webinar recording (Youtube) explains the details of molecular fingerprints and how to operate infiniSee 5.Let's start with a thought experiment: If you fill an Olympic-size swimming pool with sand, you need a volume equal to approximately 10,000,000 cups of coffee. Read more about infiniSee Artemis in our latest announcement and experience the speed of ultra-fast analog hunting by yourself. Important note: To run the Analog Hunter, infiniSee requires the latest versions of the Chemical Spaces (as of March 8 th, 2023). Last but not least, the Chemical Space hunting grounds have been expanded with two updates of the popular billion-sized Chemical Spaces: REAL Space (by Enamine) now features 36 billion compounds, and GalaXi by WuXi LabNetwork received its largest update so far, resulting in 12 billion accessible make-on-demand compounds. This groundbreaking addition to the Chemical Space navigation utilizes the well-known ECFP4 fingerprint which is broadly used for comparison of molecular similarity.įurthermore, several augmentations to the Analyzer Mode found their way into this update. ![]() ![]() Within seconds, infiniSee ‘Artemis’ will pick up results related to your molecule of interest: powered by the novel SpaceLight algorithm. Now, you are able to screen vast combinatorial Chemical Spaces for close analogs of a query compound, based on molecular fingerprint similarity. We are proud to release Version 5.0 of the Chemical Space navigation platform infiniSee, named ‘Artemis’!Ĭhemical Space exploration enters a new level with the introduction of a novel mode, the ‘Analog Hunter’. ![]()
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