Table 6.

The calculated VolSurf+^® descriptors employed for the QSAR models construction.

Compound	pIC50 (V600E- B-RAF)	pIC50 (RAF1)	IW1	IW2	FLEX	PSA	ACDODO	DD8
1b	6.611	–	0.031	0.081	3.740	122.660	12.117	0.250
1e	6.842	–	0.045	0.112	2.772	99.200	7.005	1.500
1f	7.077	–	0.049	0.126	2.834	99.200	7.135	0.125
1h	6.719	–	0.040	0.092	3.433	122.060	7.896	0.000
1i	6.848	–	0.024	0.054	3.577	122.060	7.773	0.375
1j	7.107	–	0.033	0.077	3.048	119.430	14.874	0.875
1m	7.083	–	0.012	0.028	4.289	119.940	6.937	0.625
1n	6.921	–	0.011	0.021	4.106	119.840	8.935	2.875
1r	7.951	7.341	0.033	0.087	3.748	126.060	26.359	0.000
1s	7.735	7.304	0.017	0.056	4.217	131.160	25.881	1.750
1t	6.712	–	0.046	0.118	4.984	136.260	23.780	0.250
1u	7.346	–	0.027	0.078	3.353	105.230	6.998	0.250
1v	7.000	–	0.024	0.066	3.592	116.660	6.230	0.500
1w	6.917	–	0.037	0.095	4.087	110.330	5.902	0.250
1z	6.618	–	0.025	0.065	4.241	125.870	6.422	0.250
1zb	9.010	8.086	0.027	0.075	3.237	114.030	23.318	1.000
1zc	8.721	7.979	0.018	0.047	3.510	134.260	25.265	0.000
1zd	8.469	7.777	0.013	0.044	3.874	119.130	16.949	0.000
1ze	7.541	6.330	0.048	0.108	3.975	124.230	25.509	1.625
1zf	7.654	6.821	0.021	0.061	4.241	134.770	23.943	0.250
1zg	7.801	6.801	0.020	0.045	4.350	134.670	28.806	2.750
1zh	8.131	7.206	0.018	0.041	4.085	134.670	23.955	0.500