Integrating water exclusion theory into β contacts to predict binding free energy changes and binding hot spots

BMC Bioinformatics

Table 3 Prediction performance and the numbers of used contacts by β ACV _ASA and ACV _ASA

Methods	Distance¹	#contacts²	Precision	Recall	F1	Accuracy
β ACV _ASA		2,881	0.615	0.593	0.604	0.830
ACV_ASA	2.9	347	0.486	0.419	0.450	0.778
	3.0	513	0.465	0.382	0.420	0.770
	3.1	715	0.394	0.302	0.342	0.747
	3.2	966	0.487	0.442	0.463	0.778
	3.3	1,293	0.450	0.419	0.434	0.763
	3.42	1,884	0.438	0.372	0.403	0.760
	3.5	2,394	0.494	0.442	0.466	0.780
	3.55	2,789	0.443	0.407	0.424	0.760
	3.6	3,123	0.437	0.360	0.395	0.760
	4	7,542	0.463	0.430	0.446	0.768
	4.5	15,389	0.482	0.465	0.473	0.775
	5	26,752	0.488	0.465	0.476	0.778

¹: The spatial distance threshold of two atoms.
²: The number of atomic contacts involving in the 396 mutations, including mutated contacts and new contacts.

ISSN: 1471-2105