Fig. 5: Drug candidate identification and drug repurposing for Alzheimer’s disease based on ColdstartCPI’s prediction. | Nature Communications

Fig. 5: Drug candidate identification and drug repurposing for Alzheimer’s disease based on ColdstartCPI’s prediction.

From: ColdstartCPI: Induced-fit theory-guided DTI predictive model with improved generalization performance

Fig. 5

a The distribution of pocket docking affinities of the top 100 compound candidates with Acetylcholinesterase (number of data points n = 100, 49, 51, 100 in each group; center line, median; box limits, upper and lower quartiles; whiskers, maximum and minimum values; white circles, mean values; dots, outliers). b The docking pose and non-covalent interactions of CNP0450629 with Acetylcholinesterase (UniProt ID: P22303, PDB ID: 6O4W). c The distribution of blind docking affinities of the top 100 compound candidates with Acetylcholinesterase (number of data points n = 100, 49, 51, 100 in each group). d The docking pose and non-covalent interactions of CNP0349721 with Acetylcholinesterase. e The distribution of docking affinities of the top 50 protein candidates with Donepezil (number of data points n = 50, 45, 5, 50 in each group). f The docking pose and non-covalent interactions of Donepezil (DrugBank ID: DB00843) with Alpha-2A adrenergic receptor (ADRA2A, UniProt ID: P08913, PDB ID: 6KUX). In b, d, and f, the legends show the types of protein-ligand interactions, which have been introduced in detail in Supplementary Note 4. Source data are provided as a Source Data file.

Back to article page