wFReDoW: A Cloud-Based Web Environment to Handle Molecular Docking Simulations of a Fully Flexible Receptor Model

Table 1

Analysis of the wFReDoW results obtained by running a P-SaMI configuration for each clustering of snapshots. Column 1 identifies the three different types of clustering. Column 2 specifies the percentage of docked snapshots after which P-SaMI analysis of the model quality starts. Columns 3, 5, and 7 display the total number of selected snapshots that are in the best 10%, best 20%, and best 30%, respectively. Columns 4, 6, and 8 present the accuracy percentage for the best 10%, 20%, and 30%, respectively.

Clustering	P-SaMI	Best 10%	Accuracy %	Best 20%	Accuracy %	Best 30%	Accuracy %
01	30%	305	98.39	598	96.45	879	94.52
01	40%	305	98.39	600	96.77	887	95.38
01	50%	306	98.71	603	97.25	894	96.13
01	70%	308	99.35	608	98.06	910	97.85
02	30%	302	97.42	593	95.65	871	93.66
02	40%	302	97.42	599	96.61	888	95.48
02	50%	303	97.74	599	96.61	891	95.81
02	70%	308	99.35	612	98.71	913	98.17
03	30%	300	96.77	596	96.13	885	95.16
03	40%	301	97.10	599	96.61	891	95.81
03	50%	303	97.74	604	97.42	898	96.56
03	70%	303	97.74	610	98.39	909	97.74
—	100%	310	100.00	620	100.00	930	100.00