ZINC is a database of commercially available compounds for virtual screening. Recently, we have been adding many new molecules and preparing them in biologically relevant forms and 3D formats for docking. Some uses of ZINC include: a) acquire a database for docking. At the time of abstract submission, this was 350M. We expect it will be closer to 550M by the time this is presented. We plan to be over 1 billion by summer 2020. b) analog by catalog. At the time of abstract submission, this was 1.1 billion. By presentation time, we expect it to be above 1.5 billion. We plan to be above 2 billion by summer 2020. ZINC categorizes purchasable molecules into broad bins by delivery time and price to help you find what you need. c) Predicted biological activity of purchasable chemical space. We use the SEA+Tc method to predict biological targets for 1.5 billion molecules and make these freely available for download. d) Nearest bioactive, metabolite, natural product, drug. ZINC can identify the most similar purchasable compounds to precedented actives. e) Similarity to actives reported for a target. ZINC can sort in decreasing order of similarity the actives for any gene product represented in ChEMBL to your query molecule. In the past 2 years, we have purchased over 1200 make-on-demands. 92% of these arrived and were tested, over half of them in 4 weeks and nearly all within 6.

ZINC15.docking.org: Over 1.5 billion compounds you can search and buy; 550 million lead-like you can dock

2019 Spring National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.