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1 Electronic Supplementary Material (ESI) for Molecular BioSystems. This journal is The Royal Society of Chemistry 2015 Table S1. Structures and bioactivitiess ID Structure ACS Registry Number pec50 CoMFA CoMSIA G1-1 ligand_ G1-2 ligand_ G1-3 ligand_ G1-4 ligand_ G1-5* ligand_ G1-6* ligand_ G1-7 ligand_
2 G1-8 ligand_ G1-9 ligand_ G1-10 ligand_ G1-11* ligand_ G1-12* ligand_ G1-13* ligand_ G1-14 ligand_
3 G1-15 ligand_ G1-16 ligand_ G1-17* ligand_ G1-18 ligand_ G1-19 ligand_ G1-20 ligand_ G1-21 ligand_
4 G1-22 ligand_ G1-23 ligand_ G1-24 ligand_ G1-25* ligand_ G1-26 ligand_ G1-27 ligand_ G1-28 ligand_
5 G1-29 ligand_ G1-30 ligand_ G1-31 ligand_ G1-32 ligand_ G1-33 ligand_ G1-34 ligand_ G1-36* ligand_
6 G1-37* ligand_ G1-38 ligand_ G1-39 ligand_ G1-40* ligand_ G1-41 ligand_ G1-42 ligand_ G1-43 ligand_
7 G1-44* ligand_ G2-45 ligand_ G2-46 ligand_ G2-47* ligand_ G2-48 ligand_ G2-49 ligand_ G2-50 ligand_313_
8 G2-51* ligand_54_ G2-52* ligand_ G2-53 ligand_ G2-54 ligand_54_ G2-55 ligand_ G2-56 ligand_ G3-57 ligand_
9 G3-59* ligand_38_ G3-60* ligand_ G3-61 ligand_ G3-62* ligand_ G3-63 ligand_ G3-64 ligand_ G3-65 ligand_
10 G3-66* ligand_ G3-67* ligand_ G3-68* ligand_ G3-70 ligand_ G3-71 ligand_ G3-72* ligand_ G3-73* ligand_
11 G3-75 ligand_ G3-76 ligand_ G3-77 ligand_ G3-78* ligand_ G3-79 ligand_ G3-80 ligand_ G3-81 ligand_
12 G3-82 ligand_ G3-83 ligand_ G2-84* ligand_ G3-85 ligand_ G2-86 ligand_ G1-87 ligand_ G2-88 ligand_
13 G2-89* ligand_ G2-90 ligand_ G2-91 ligand_ G2-92 ligand_ G2-93* ligand_ G2-95 ligand_ G2-96 ligand_
14 G2-100* ligand_ G2-101 ligand_ G2-102 ligand_ G2-103* ligand_ G2-104 ligand_ G2-105 ligand_ G2-106 ligand_
15 G2-107 ligand_ G2-108 ligand_ G2-109 ligand_ G2-110* ligand_ G2-111 ligand_ G2-112 ligand_ G2-113* ligand_
16 G2-114 ligand_ G2-115* ligand_ G2-116 ligand_ G2-117 ligand_ G2-118 ligand_ G2-119* ligand_ G2-120 ligand_
17 G2-121 ligand_ G2-122 ligand_ G2-123 ligand_ G2-124* ligand_ G2-125 ligand_ G2-126 ligand_ G2-127 ligand_
18 G2-128 ligand_ G3-129 ligand_ G3-130 ligand_ G3-131 ligand_ G3-132 ligand_ G3-133* ligand_ G3-134 ligand_
19 G3-135* ligand_ G3-136 ligand_ G3-138 ligand_ G3-139 ligand_ G3-140 ligand_ G3-141* ligand_ G3-142 ligand_
20 G3-143 ligand_ G3-144 ligand_ G3-145 ligand_ G3-146 ligand_ G3-147 ligand_ G3-148 ligand_ G3-149 ligand_
21 G3-150* ligand_ G3-151 ligand_ G1-152 ligand_ G1-153 ligand_ G1-154 ligand_ G1-155 ligand_ G1-156 ligand_
22 G1-157 ligand_ G1-158 ligand_ G1-159 ligand_ G1-160 ligand_ G1-161 ligand_ G1-162 ligand_ G1-163 ligand_
23 G1-164 ligand_ G1-165 ligand_ G1-166* ligand_ G1-167* ligand_ G1-168 ligand_ G1-169* ligand_ G1-170* ligand_
24 G1-171 ligand_ G1-172 ligand_ G1-173* ligand_ G1-174 ligand_ G1-175 ligand_ G1-176 ligand_ G1-177 ligand_
25 G1-178 ligand_ G1-179 ligand_ G1-180 ligand_ G1-181 ligand_ G1-182 ligand_ G1-183 ligand_ G1-184 ligand_
26 G1-185 ligand_ G3-186 ligand_ G3-187 ligand_ G3-188 ligand_ G3-189* ligand_ G3-190 ligand_ G3-191 ligand_
27 G3-192 ligand_ G3-193* ligand_ G3-194* ligand_ G2-195 ligand_ G2-196* ligand_ G2-197 ligand_ G2-198 ligand_
28 G2-199 ligand_ G2-200 ligand_ G2-205 ligand_ G2-206 ligand_ G2-212* ligand_ G2-213 ligand_ G2-214 ligand_
29 G2-215 ligand_ G2-216* ligand_ G2-217 ligand_ G2-218 ligand_ G2-219 ligand_ G2-220 ligand_ G2-221 ligand_
30 G2-222 ligand_ G2-223 ligand_ G2-224* ligand_ G2-225 ligand_ G2-226 ligand_ G2-227* ligand_ G2-228 ligand_ G2-229 ligand_
31 G2-230 ligand_ G2-232 ligand_ G2-233 ligand_ G2-234 ligand_ G2-236* ligand_ G2-237 ligand_ G2-238 ligand_
32 G2-239* ligand_ G2-240 ligand_ G2-241 ligand_ G2-242* ligand_ G2-243 ligand_ G2-244 ligand_ G2-245 ligand_
33 G2-248 ligand_ G2-249 ligand_ G2-250 ligand_ G2-251 ligand_ G2-252 ligand_ G2-253* ligand_ G2-254 ligand_
34 G2-255 ligand_ G2-256 ligand_ G2-257 ligand_ G2-258* ligand_ G2-259 ligand_ G2-260 ligand_ G2-261 ligand_
35 G2-262 ligand_ G2-263 ligand_ G2-264 ligand_ G2-265* ligand_ G2-266 ligand_ G2-267 ligand_ G2-268 ligand_
36 G2-269 ligand_ G2-270 ligand_ G2-271 ligand_ G2-272 ligand_ G2-273 ligand_84_ G2-274* ligand_ G2-276 ligand_ G2-277* ligand_
37 G2-278 ligand_ G2-279 ligand_ G2-280 ligand_ G2-281 ligand_ G2-282 ligand_ G2-283 ligand_ G2-284 ligand_
38 G2-285 ligand_ G2-286* ligand_ G2-287 ligand_ G2-288 ligand_ G2-289* ligand_ G2-290 ligand_ G2-291 ligand_
39 G2-292 ligand_ G2-293 ligand_ G2-294 ligand_ G2-295 ligand_ G2-296 ligand_ G2-297 ligand_ G2-298 ligand_
40 G2-299 ligand_ G2-300* ligand_ G2-301 ligand_ G2-302 ligand_ G2-303 ligand_ G2-304* ligand_ G2-305 ligand_
41 G2-306 ligand_ G2-307 ligand_ G2-308* ligand_ G2-309 ligand_ G2-310 ligand_ G2-311 ligand_ G2-312 ligand_
42 G2-313 ligand_ G2-314 ligand_ G2-316 ligand_ G2-317* ligand_ G2-318 ligand_ G2-319* ligand_ G2-320 ligand_
43 G2-321 ligand_ G2-322 ligand_ G2-323 ligand_ G2-324* ligand_ G2-325 ligand_ G2-326 ligand_ G2-327 ligand_
44 G2-328 ligand_ G2-329 ligand_ G2-331 ligand_ G2-332 ligand_ G2-333 ligand_ G2-334* ligand_ G2-335 ligand_
45 G2-336 ligand_ G2-337 ligand_ G2-338* ligand_ G2-339 ligand_ G2-340 ligand_ G2-341 ligand_ G2-342 ligand_
46 G2-343* ligand_ G2-344 ligand_ G2-345 ligand_ G2-346 ligand_ G2-347 ligand_ G2-348* ligand_ G2-349 ligand_
47 G2-350 ligand_ G2-351 ligand_ G2-352 ligand_ G2-353 ligand_ G2-356 ligand_ G2-357* ligand_ G2-358 ligand_
48 G3-360* ligand_ G3-361 ligand_ G3-366 ligand_ G3-367 ligand_ G3-368 ligand_ G3-369 ligand_ G3-370 ligand_
49 G3-371 ligand_ G3-372 ligand_ G3-373 ligand_ G3-374* ligand_ G3-375 ligand_ G3-376 ligand_ G3-377 ligand_
50 G3-378* ligand_ G3-379 ligand_ G3-380 ligand_ G3-381 ligand_ G3-382* ligand_ G3-383 ligand_ G3-384 ligand_
51 G3-385 ligand_ G3-386* ligand_ G3-387 ligand_ G3-388 ligand_ G3-389 ligand_ G3-390 ligand_ G3-391 ligand_
52 G3-392 ligand_ G3-393 ligand_ G3-394* ligand_ G3-395 ligand_ G3-396 ligand_ G3-399 ligand_ G3-400* ligand_
53 G3-401 ligand_ G3-403* ligand_ G3-404 ligand_ G3-405 ligand_ * Test set
54 Table S2. Selected descriptors in the VS-RF classification Descriptor Definition Class D299 The largest eigenvalue Eigenvaluebased indices D347 Molecular topological path index of order 07 Walk and path counts D490 Moran topological structure autocorrelation length- 4 weighted by atomic van der Waals volumes 2D autocorrelation D503 Moran topological structure autocorrelation length- 1 weighted by atomic polarizabilities 2D autocorrelation D513 Molecular topological order-3 charge index Topological charge indices D528 Mean molecular topological order-8 charge index Topological charge indices
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