Skip to main content
. 2018 Jun 27;34(13):i323–i332. doi: 10.1093/bioinformatics/bty252

Table 4.

Case studies of weight vector w and interaction matrix W learned by L-SIMPLE over a set of randomly selected tasks

Tasks/Name (42, 85)
 (42, 163)
 (85, 227)
 (130, 201)
w1 w2 W12 w1 w2 W12 w1 w2 W12 w1 w2 W12
29 (Primary Alcohol) 0.0 0.0 0.0016 −0.0545 0.0 0.0442 −0.4085 −0.0545 0.0765 −0.4085 0.0 0.0218
37 (Ether) 0.0 0.0 0.0120 0.0260 0.0 0.0471 0.0 0.0260 0.1264 0.0 0.0 0.3389
56 (Primary Carbon) 0.0 0.0 0.0271 −0.5657 0.0 0.0047 −0.9833 −0.5657 0.0271 −0.9833 0.0 0.0104
70 (Alkylarylether) 0.0 0.0 0.0159 0.0 0.0 0.0551 −0.1238 0.0 0.0972 −0.1238 0.0 0.0265
139 (Thioenol) 0.1575 0.3939 0.0 −0.2308 −0.4094 0.0 −0.3589 −0.2308 0.0 −0.3589 −0.1126 0.0
192 (Carbonic acid monoester) −0.1542 0.0 0.0 0.0 0.0 0.0 −0.6945 0.0 0.0 −0.6945 0.0 0.0
236 (Heteroaromatic) 0.0 0.0 0.0107 0.0 0.2499 0.0537 −0.3069 0.0 0.1062 −0.3069 0.1401 0.0201
356 (1,5-Tautomerizable) 0.0 0.0 0.0170 0.0 0.0 0.0301 0.5539 0.0 0.0607 0.5539 0.0 0.0107
366 (Actinide) 0.0 0.0 0.0245 −0.1891 0.6065 0.0282 −0.5373 −0.1891 0.0399 −0.5373 0.0 0.0153

Note: w1 and w2 denote weights corresponding two mass positions and W denotes the weight of their interactions. Four pairs of mass positions which are frequently present in these tasks, including (42, 85), (42, 163), (85, 227) and (130, 201) are shown.