Statistical deconvolution of enthalpic energetic contributions to MHC-peptide binding affinity

Davies, Matthew N; Hattotuwagama, Channa K; Moss, David S; Drew, Michael GB; Flower, Darren R

doi:10.1186/1472-6807-6-5

BMC Structural Biology

Table 1 QSAR Results Based on full binding groove for GFA and G/PLS Total, Electrostatic + VDW and Total + Electrostatic + VDW models.

From: Statistical deconvolution of enthalpic energetic contributions to MHC-peptide binding affinity

Model	QSAR Analysis (Cerius)	Equation Length Terms + Constant	STATISTICAL PARAMETERS
			Training Set				Test Set
			LOF	r ²	(CV) r ²	PRESS	r	r ²	PRESS
Total + Electrostatic + VDW	GFA	15	0.286	0.766	0.602	22.501	0.466	0.217	46.266
		16	0.340	0.734	0.601	22.538	0.311	0.097	60.902
		17	0.308	0.772	0.583	23.557	0.776	0.602	34.625
		18	0.311	0.781	0.578	23.840	0.436	0.190	54.676
		19	0.279	0.813	0.663	19.074	0.252	0.063	809.185
		20	0.409	0.741	0.523	26.946	0.031	0.001	74.487
	G/PLS	15	-	0.565	0.351	36.678	0.186	0.035	60.451
		16*	-	0.779	0.590	12.387	0.740	0.547	39.552
		17	-	0.609	0.167	47.096	0.461	0.213	51.299
		18	-	0.572	0.216	44.329	0.048	0.002	69.939
		19	-	0.620	0.195	45.509	0.155	0.024	64.633
		20	-	0.612	0.113	50.131	0.235	0.055	61.639
Electrostatic + VDW	GFA	15	0.382	0.687	0.487	29.336	0.087	0.008	68.676
		16	0.316	0.753	0.613	21.905	0.512	0.262	48.315
		17	0.320	0.763	-0.311	74.112	0.514	0.264	59.054
		18	0.351	0.753	-131.834	7510.872	0.525	0.275	43.856
		19	0.349	0.767	0.616	21.719	0.731	0.534	39.464
		20	0.345	0.781	0.646	20.030	0.523	0.274	39.683
	G/PLS	15*	-	0.723	0.541	21.359	0.737	0.544	52.287
		16	-	0.681	0.353	36.592	0.760	0.578	37.425
		17	-	0.674	0.303	39.423	0.605	0.366	53.741
		18	-	0.624	-1.892	163.513	0.698	0.488	48.489
		19	-	0.704	0.323	38.271	0.593	0.352	42.913
		20	-	0.686	0.440	31.674	0.650	0.423	40.518
Total	GFA	15	0.362	0.703	0.252	42.292	0.198	0.039	2866.799
		16	0.349	0.728	0.568	24.420	0.220	0.048	1214.370
		17	0.403	0.701	0.473	29.811	-0.060	0.004	356.214
		18*	0.200	0.861	0.751	11.071	0.781	0.610	51.105
		19	0.408	0.727	0.534	26.348	0.487	0.237	65.488
		20	0.388	0.755	0.584	23.517	-0.123	0.015	5580.648
	G/PLS	15	-	0.665	0.299	39.635	0.796	0.634	40.751
		16	-	0.648	0.344	37.116	0.393	0.155	53.478
		17	-	0.646	0.353	36.606	0.375	0.141	55.606
		18	-	0.680	0.131	49.143	0.656	0.430	39.995
		19	-	0.686	0.420	32.816	0.571	0.327	45.867
		20	-	0.662	0.395	34.191	0.253	0.064	61.058

*Indicates where outliers have been removed.

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ISSN: 1472-6807

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