Fig. 1

Various outputs for 3D visualization algorithm. A–C Multiple graph options obtained using a single readout dataset covering 5191 compounds. A Active compounds are displayed using data points and the corresponding concentration response curve (CRC) fit, while inactive compound data responses are plotted as gray dots only. Compounds are randomly ordered in this representation. B Data and CRCs are grouped according to qHTS curve classification (CC) criteria which take into consideration the nature of the pharmacological response as described in ref. [1]. Inactive responses are not shown. For A and B, colors correspond to CC criteria ranging from a fully efficacious sigmoidal response (red curve) to partial or incomplete responses (yellow, green, and blue) described in detail in ref. [1]. C Illustration of data demonstrating the ability to rotate the view to better appreciate differences in potency. Here, white curves are a combination of the yellow, green, and blue curves represented in A and B. D Gain-of-signal (blue), loss-of-signal (red) and inactive compound (grey dots) outputs plotted from a 51,441 compound qHTS assessing the library effect on the enzymatic activity of pyruvate kinase. E Chemotypes a, c and e are associated with loss-of-signal response output, while chemotypes d and e display a gain-of-signal response as discussed in Martinez et al. [26]. Data for graphs was obtained from the following PubChem AIDs, for plots in A–C: 1,347,405, 1,347,407 and 1,347,411; for plot D: 361; for plot E: 1,508,643