Join the Chemspace Webinar, which will take place at 11 AM (ET) / 5 PM (CET) TOMORROW, July 11th, 2023. Hosted by Dr. Yurii Moroz, Chief Executive Officer, Chemspace.
The first speaker is Dr. Marc Nicklaus, Head, Computer-Aided Drug Design Group Center for Cancer Research National Cancer Institute, NIH.
‘Synthetically Accessible Virtual Inventory (SAVI) – Ultra-large library based on Enamine building blocks’
We present on the creation, and properties, of the NCI CADD Group's SAVI database. In contrast to other ultra-large databases in the industry, SAVI utilizes the technology that was created for the LHASA project, which expresses expert-system type knowledge about chemical syntheses in transforms described in the language pair CHMTRN and PATRAN. For the version SAVI-2020, we used a set of about 150,000 Enamine building blocks. In a forward-synthetic protocol, we generated about 1.75 billion products and their predicted synthetic routes. The success rate of actually attempted syntheses has been about 97% so far.
The second speaker is Dr. Nadya Tarasova, Head, Synthetic Biologics and Drug Discovery Group Center for Cancer Research National Cancer Institute, NIH.
‘The use of ultra-large databases in anti-cancer drug discovery’
Many promising molecular targets for the development of anti-cancer therapies such as protein-protein interactions and transcription factors are widely considered non-druggable as they lack druggable pockets on their surfaces. We have found that expanding the size and diversity of searchable chemical space can allow for the identification of ligands for these difficult targets. We will discuss the methodologies that have facilitated the successful screening of the billion-sized databases, challenges that exist, and prospects for the future.
