EasyDock: customizable and scalable docking tool

Table 1 Pearson correlation (R) between physicochemical parameters and docking time (Autodock Vina) estimated by 10,000 molecules randomly chosen from ChEMBL30

	HBA	HBD	MW	HAC	RTB	logP	TPSA	Number of rings	Docking time
HBA	1	0.298	0.544	0.539	0.341	− 0.205	0.759	0.327	0.433
HBD	0.298	1	0.258	0.251	0.304	− 0.282	0.704	− 0.072	0.355
MW	0.544	0.258	1	0.972	0.596	0.467	0.51	0.587	0.777
HAC	0.539	0.251	0.972	1	0.595	0.476	0.501	0.649	0.784
RTB	0.341	0.304	0.596	0.595	1	0.258	0.386	− 0.036	0.764
logP	− 0.205	− 0.282	0.467	0.476	0.258	1	− 0.33	0.423	0.298
TPSA	0.759	0.704	0.51	0.501	0.386	− 0.33	1	0.113	0.494
Number of rings	0.327	− 0.072	0.587	0.649	− 0.036	0.423	0.113	1	0.279
Docking time	0.433	0.355	0.777	0.784	0.764	0.298	0.494	0.279	1

HBA: the number of H-bond acceptors; HBD: the number of H-bond donors; MW: molecular mass; HAC: the number of heavy atoms; RTB: the number of rotatable bonds; logP: lipophilicity; TPSA : topological polar surface area

ISSN: 1758-2946