COVID

Fragment Merging This category is to gather ideas, methodologies and suggestions about all algorithmic aspects of merging fragments as a way to achieving potency. We are suspect there are two major questions to be considered: how to evaluate whether a compound design is a good merge; and how to generate (synthetically accessible) designs through merging. Design Category for discussing potential designs based on the latest data. All discussions regarding simulations (docking, FEP, ML, etc…) should also take place here. Test Category for discussing all assays (virology, ADMET,…) and crystallography Issues Please report all bugs/errors here General A place for all other discussion involving background, logistics, planning… Docking Results Where to submit docking results to be uploaded to fragalysis and used for the triage of compounds. COVID_submissions This category will be used for discussing individual designs/submissions that have been crowdsourced at https://covid.postera.ai/covid/submissions Get Help/Deals Ask for help from the community and get access to some deals from generous donors. Offering Help Want to help? Please reply here if you are looking to find the best way you can help besides submitting designs at https://covid.postera.ai/covid or commenting on those designs in the Covid_submissions category https://discuss.postera.ai/c/covid/covid-submissions/6 Make This category covers all of the topics involving the synthesis and ordering of the compounds. Obviously, other categories will mention synthesis, as that is an integral part of design. However, this category will specifically focus on ordering compounds that have previously been designed, and discussing efficient routes to more complex molecules.