Figure 5.
In silico screening. A, homology model of HuPrP with ligand bound (promazine) that was used for neural network in silico screening. B, DSF ΔTm values for all 81 Atomwise compounds with HuPrP90-231. Compounds that resulted in PrP shifts of less than one degree were plotted at −1. Error bars represent standard deviations for three measurements made on the same day using the same batch of protein-dye mix. S.D. of the DMSO conditions (n = 32 technical replicates per plate) was 0.26 °C. C, STD NMR of selected compounds that had a ΔTm of >0.05 °C by DSF. STD spectra are scaled to 5× the reference spectrum intensity.