Identification of Potential WSB1 Inhibitors by AlphaFold Modeling, Virtual Screening, and Molecular Dynamics Simulation Studies

Table 1

Docking numerator scores for WSB1 and metadynamics scores.

Entry ID	AutoDock-GPU	Glide SP	Glide XP	PoseScore	ComScore
G610-0009	−10.01	−7.712	−8.674	1.534	−0.766
4464-1021	−10.26	−8.335	−8.645	1.739	−0.441
C776-3318	−10.15	−8.42	−8.643	2.015	−0.53
G796-1782	−10.26	−7.214	−8.462	1.800	−0.925
G610-0205	−10.13	−8.413	−8.456	2.018	−0.257
G610-0036	−10.24	−7.706	−8.333	1.449	−1.921
G490-0341	−10.32	−8.334	−8.31	0.929	−1.676
G610-0191	−10.19	−8.387	−8.256	1.683	−0.922
Y043-6168	−10.15	−7.981	−8.214	1.718	−2.222
G490-0604	−10.37	−8.11	−8.169	1.372	−0.723
G610-0257	−10.88	−8.259	−8.144	1.005	−2.215
G610-0188	−10.71	−8.316	−8.143	0.966	−1.699
G610-0096	−10.16	−8.095	−8.118	3.516	2.516
G610-0149	−10.34	−8.121	−8.073	1.538	−0.682
G610-0007	−10.79	−8.04	−8.057	1.433	−1.827
G490-0586	−10.01	−8.91	−8.021	1.920	−1.3
G610-0156	−10.69	−8.374	−8.009	1.509	−1.596
K784-7081	−12.24	−7.834	−8.008	1.226	−0.354
Y044-5019	−10.02	−8	−8	1.794	−1.651
G490-0627	−10.11	−8.076	−8	1.494	−0.626