A computational multi-targeting approach for drug repositioning for psoriasis treatment

Table 2 Number of the drugs with higher binding affinity than the co-crystallized ligands for each studied protein targets, their corresponding percentages of the dataset and the docking score of the topmost scorer

Protein Target	Co-crystallized ligand (kcal/mol)	No. of compounds with higher binding affinity than co-crystallized ligands	Percentage of dataset with higher binding affinity than co-crystallized ligands	Maximum score (kcal/mol)
A₂AR	−12.62	79	4.27	−16.84
BTK	− 13.26	35	1.91	− 18.26
CS	−11.65	55	2.99	−17.38
IL-17A	−10.59	161	8.76	−15.64
IL-23	−11.91	13	0.73	−15.62
JAK-3	−9.73	641	34.64	−16.31
P38-MAPK	−12.32	78	4.24	−17.67
PDE-4	−13.91	36	2.06	−16.74
PAD	−13.91	24	1.33	−18.23
Pim-1 Kinase	−14.68	14	0.8	−19.08
PKC	−12.23	97	5.24	−18.92
RAC-1	−16.08	19	1.05	−20.91
SPK	−13.02	107	1.23	−16.64
SIPR	−17.36	19	1.06	−22.81
TNF-α	−10.81	46	2.5	−15.52

ISSN: 2662-7671