

Marc Willuhn
18 posts





This is a very special an important paper for us: we could predict binding affinities, now we can also predict pharmacological profiles, an important tool for GPCR ligand design is now out!! @ploscompbiol: journals.plos.org/ploscompbiol/a… #ploscompbiolauthor




We are in the submission process for a journal (again) but priorities shift constantly and thus we opted to have our story as a pre-print so we can share it. Thanks to @Heitman_lab, @hugogdtc, @Willemjespers, @GJPvWesten, and a few more i can't tag on here for their input.

***SAVE THE DATE*** 11th Symposium on Pharmaceutical Profiling in Drug Discovery and Development will be held on January 27th, 2022 in Uppsala, Sweden. Keynote speakers and registration details will be announced shortly. @UU_University @FFakulteten











We've just extensively benchmarked QligFEP on the JACS and Merck datasets (16 targets, >400 ligands) with excellent accuracy. This includes the implementation of the latest OpenFF2.0 "Sage" release. Great to see such an improvement compared to OpenFF 1.0! @openforcefield

