Retrospective Transformations

retrospective transformations plot - all transformations retrospective transformations plot - reliable transformations retrospective transformations plot - no racemates
Showing 1 through 99 of 732
RUN Initial microstate Final microstate ΔΔG / kcal M-1 ΔΔGexp / kcal M-1 |ΔΔG-ΔΔGexp| / kcal M-1 Work distribution Convergence
RUN956 ADA-UCB-6c2cb422-1_1 molecule PET-UNK-8df914d1-4_1 molecule −2.12 ± 0.09 2.9 ± 0.2 5.0 ± 0.2 work distributions convergence plot
RUN1016 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-bfb445d4-2_1 molecule −2.89 ± 0.08 1.2 ± 0.2 4.1 ± 0.2 work distributions convergence plot
RUN791 ADA-UCB-6c2cb422-1_1 molecule JAN-GHE-5a013bed-1_1 molecule −2.27 ± 0.08 1.8 ± 0.2 4.0 ± 0.2 work distributions convergence plot
RUN1384 ADA-UCB-6c2cb422-1_1 molecule RUB-POS-1325a9ea-20_1 molecule −1.0 ± 0.1 2.7 ± 0.2 3.5 ± 0.2 work distributions convergence plot
RUN1386 ADA-UCB-6c2cb422-1_1 molecule RUB-POS-1325a9ea-20_2 molecule −0.3 ± 0.1 2.7 ± 0.2 3.5 ± 0.2 work distributions convergence plot
RUN1322 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-10_2 molecule −1.9 ± 0.2 1.7 ± 0.2 3.4 ± 0.3 work distributions convergence plot
RUN1316 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-10_1 molecule −1.4 ± 0.2 1.7 ± 0.2 3.4 ± 0.2 work distributions convergence plot
RUN797 ADA-UCB-6c2cb422-1_1 molecule JAN-GHE-5a013bed-2_1 molecule −1.9 ± 0.1 1.5 ± 0.2 3.4 ± 0.2 work distributions convergence plot
RUN759 ADA-UCB-6c2cb422-1_1 molecule JAN-GHE-83b26c96-8_1 molecule −1.63 ± 0.09 1.9 ± 0.2 3.2 ± 0.2 work distributions convergence plot
RUN761 ADA-UCB-6c2cb422-1_1 molecule JAN-GHE-83b26c96-8_2 molecule −0.6 ± 0.1 1.9 ± 0.2 3.2 ± 0.2 work distributions convergence plot
RUN1321 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-17_2 molecule −1.2 ± 0.2 2.0 ± 0.2 3.1 ± 0.3 work distributions convergence plot
RUN1325 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-17_1 molecule −1.0 ± 0.2 2.0 ± 0.2 3.1 ± 0.3 work distributions convergence plot
RUN1350 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-10_1 molecule −0.20 ± 0.07 2.8 ± 0.2 3.0 ± 0.2 work distributions convergence plot
RUN1040 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-c8e7a002-4_1 molecule −0.1 ± 0.1 2.8 ± 0.2 2.9 ± 0.2 work distributions convergence plot
RUN925 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-00c1612e-1_1 molecule 2.86 ± 0.09 0.1 ± 0.2 2.7 ± 0.2 work distributions convergence plot
RUN1006 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-f7918075-5_1 molecule −1.64 ± 0.08 1.1 ± 0.2 2.7 ± 0.2 work distributions convergence plot
RUN1320 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-6_4 molecule −1.7 ± 0.1 1.4 ± 0.2 2.7 ± 0.2 work distributions convergence plot
RUN1319 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-6_1 molecule −1.5 ± 0.2 1.4 ± 0.2 2.7 ± 0.2 work distributions convergence plot
RUN1313 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-6_3 molecule −0.8 ± 0.1 1.4 ± 0.2 2.7 ± 0.2 work distributions convergence plot
RUN1306 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-6_2 molecule −0.7 ± 0.2 1.4 ± 0.2 2.7 ± 0.2 work distributions convergence plot
RUN1311 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-8_1 molecule −0.9 ± 0.2 2.0 ± 0.2 2.6 ± 0.2 work distributions convergence plot
RUN1304 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-8_2 molecule 0.7 ± 0.2 2.0 ± 0.2 2.6 ± 0.3 work distributions convergence plot
RUN1453 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-cf4b0d25-5_1 molecule −1.4 ± 0.2 1.2 ± 0.2 2.5 ± 0.2 work distributions convergence plot
RUN1413 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-cf4b0d25-5_2 molecule −1.2 ± 0.1 1.2 ± 0.2 2.5 ± 0.2 work distributions convergence plot
RUN1382 ADA-UCB-6c2cb422-1_1 molecule RUB-POS-1325a9ea-14_1 molecule −1.92 ± 0.09 0.4 ± 0.2 2.3 ± 0.2 work distributions convergence plot
RUN1367 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-24_1 molecule 0.45 ± 0.08 2.7 ± 0.2 2.2 ± 0.2 work distributions convergence plot
RUN1302 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-16_1 molecule −1.0 ± 0.2 1.5 ± 0.2 2.1 ± 0.2 work distributions convergence plot
RUN1308 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-16_2 molecule 0.9 ± 0.2 1.5 ± 0.2 2.1 ± 0.2 work distributions convergence plot
RUN1365 ADA-UCB-6c2cb422-1_1 molecule RUB-POS-1325a9ea-13_1 molecule −0.09 ± 0.08 2.0 ± 0.2 2.1 ± 0.2 work distributions convergence plot
RUN1428 ADA-UCB-6c2cb422-1_1 molecule PET-UNK-b1ef24dc-1_1 molecule 0.11 ± 0.07 2.1 ± 0.2 2.0 ± 0.2 work distributions convergence plot
RUN943 ADA-UCB-6c2cb422-1_1 molecule PET-UNK-8df914d1-2_1 molecule 3.3 ± 0.1 1.4 ± 0.2 1.8 ± 0.2 work distributions convergence plot
RUN1364 ADA-UCB-6c2cb422-1_1 molecule RUB-POS-1325a9ea-4_1 molecule 1.65 ± 0.08 −0.2 ± 0.2 1.8 ± 0.2 work distributions convergence plot
RUN796 ADA-UCB-6c2cb422-1_1 molecule EDG-MED-0da5ad92-2_1 molecule 0.74 ± 0.07 2.6 ± 0.2 1.8 ± 0.2 work distributions convergence plot
RUN780 ADA-UCB-6c2cb422-1_1 molecule JAN-GHE-5a013bed-3_1 molecule −0.3 ± 0.1 1.5 ± 0.2 1.7 ± 0.2 work distributions convergence plot
RUN1327 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-4_3 molecule 2.7 ± 0.1 1.1 ± 0.2 1.7 ± 0.2 work distributions convergence plot
RUN1332 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-4_4 molecule 2.7 ± 0.1 1.1 ± 0.2 1.7 ± 0.2 work distributions convergence plot
RUN1333 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-4_1 molecule 2.7 ± 0.1 1.1 ± 0.2 1.7 ± 0.2 work distributions convergence plot
RUN1324 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-4_2 molecule 4.5 ± 0.2 1.1 ± 0.2 1.7 ± 0.2 work distributions convergence plot
RUN1323 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-18_1 molecule −1.2 ± 0.2 0.7 ± 0.2 1.5 ± 0.3 work distributions convergence plot
RUN1312 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-18_2 molecule 0.5 ± 0.2 0.7 ± 0.2 1.5 ± 0.2 work distributions convergence plot
RUN1406 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-cf4b0d25-1_1 molecule −0.2 ± 0.2 1.4 ± 0.2 1.5 ± 0.2 work distributions convergence plot
RUN774 ADA-UCB-6c2cb422-1_1 molecule JAN-GHE-83b26c96-22_1 molecule 1.40 ± 0.10 2.9 ± 0.2 1.5 ± 0.2 work distributions convergence plot
RUN1291 ADA-UCB-6c2cb422-1_1 molecule RAL-THA-2d450e86-19_1 molecule 0.57 ± 0.03 2.1 ± 0.2 1.5 ± 0.2 work distributions convergence plot
RUN1326 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-12_1 molecule −0.7 ± 0.1 0.9 ± 0.2 1.4 ± 0.2 work distributions convergence plot
RUN1329 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-12_2 molecule −0.4 ± 0.2 0.9 ± 0.2 1.4 ± 0.2 work distributions convergence plot
RUN741 ADA-UCB-6c2cb422-1_1 molecule TRY-UNI-714a760b-18_2 molecule 0.69 ± 0.09 2.1 ± 0.2 1.4 ± 0.2 work distributions convergence plot
RUN737 ADA-UCB-6c2cb422-1_1 molecule TRY-UNI-714a760b-18_1 molecule 0.83 ± 0.08 2.1 ± 0.2 1.4 ± 0.2 work distributions convergence plot
RUN1005 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-f7918075-8_1 molecule 0.36 ± 0.08 1.7 ± 0.2 1.4 ± 0.2 work distributions convergence plot
RUN1022 ADA-UCB-6c2cb422-1_1 molecule ALP-POS-8b8a49e1-6_1 molecule 1.1 ± 0.1 2.6 ± 0.2 1.3 ± 0.2 work distributions convergence plot
RUN1024 ADA-UCB-6c2cb422-1_1 molecule ALP-POS-8b8a49e1-6_2 molecule 1.6 ± 0.1 2.6 ± 0.2 1.3 ± 0.2 work distributions convergence plot
RUN1352 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-14_1 molecule 1.77 ± 0.08 0.6 ± 0.2 1.2 ± 0.2 work distributions convergence plot
RUN1349 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-20_1 molecule 1.2 ± 0.1 2.4 ± 0.2 1.1 ± 0.2 work distributions convergence plot
RUN991 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-bb423b95-2_1 molecule 0.31 ± 0.05 1.4 ± 0.2 1.0 ± 0.2 work distributions convergence plot
RUN992 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-bb423b95-1_1 molecule 0.43 ± 0.07 1.4 ± 0.2 1.0 ± 0.2 work distributions convergence plot
RUN736 ADA-UCB-6c2cb422-1_1 molecule TRY-UNI-714a760b-6_1 molecule 1.16 ± 0.08 2.1 ± 0.2 0.9 ± 0.2 work distributions convergence plot
RUN1011 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-1e5f28a7-1_1 molecule 0.7 ± 0.1 2.1 ± 0.2 0.9 ± 0.2 work distributions convergence plot
RUN1013 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-1e5f28a7-1_2 molecule 3.71 ± 0.08 2.1 ± 0.2 0.9 ± 0.2 work distributions convergence plot
RUN1461 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-d8472c4f-2_2 molecule 1.0 ± 0.3 0.5 ± 0.2 0.9 ± 0.3 work distributions convergence plot
RUN1462 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-d8472c4f-2_1 molecule 9.7 ± 0.3 0.5 ± 0.2 0.9 ± 0.3 work distributions convergence plot
RUN1337 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-cf4b0d25-4_1 molecule 2.2 ± 0.1 1.5 ± 0.2 0.9 ± 0.2 work distributions convergence plot
RUN1341 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-cf4b0d25-4_2 molecule 2.63 ± 0.08 1.5 ± 0.2 0.9 ± 0.2 work distributions convergence plot
RUN884 ADA-UCB-6c2cb422-1_1 molecule SAM-UNK-2684b532-12_1 molecule 1.08 ± 0.09 1.9 ± 0.2 0.8 ± 0.2 work distributions convergence plot
RUN930 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-50fe53e8-1_1 molecule 1.20 ± 0.09 2.0 ± 0.2 0.8 ± 0.2 work distributions convergence plot
RUN1335 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-cf4b0d25-3_2 molecule −0.5 ± 0.1 0.7 ± 0.2 0.8 ± 0.2 work distributions convergence plot
RUN1339 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-cf4b0d25-3_1 molecule 3.6 ± 0.1 0.7 ± 0.2 0.8 ± 0.2 work distributions convergence plot
RUN945 ADA-UCB-6c2cb422-1_1 molecule MIC-UNK-08cd9c58-1_1 molecule 2.14 ± 0.08 2.7 ± 0.2 0.6 ± 0.2 work distributions convergence plot
RUN1360 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-21_1 molecule 0.9 ± 0.1 1.5 ± 0.2 0.5 ± 0.2 work distributions convergence plot
RUN1079 ADA-UCB-6c2cb422-1_1 molecule MIC-UNK-50cce87d-1_1 molecule −0.16 ± 0.07 0.3 ± 0.2 0.5 ± 0.2 work distributions convergence plot
RUN1363 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-cf4b0d25-2_1 molecule 0.9 ± 0.3 0.8 ± 0.2 0.5 ± 0.4 work distributions convergence plot
RUN1368 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-cf4b0d25-2_2 molecule 2.6 ± 0.3 0.8 ± 0.2 0.5 ± 0.3 work distributions convergence plot
RUN919 ADA-UCB-6c2cb422-1_1 molecule ALP-POS-0c2c77e1-1_1 molecule 1.9 ± 0.1 2.4 ± 0.2 0.5 ± 0.2 work distributions convergence plot
RUN1347 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-11_1 molecule −0.01 ± 0.08 0.4 ± 0.2 0.4 ± 0.2 work distributions convergence plot
RUN1372 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-22_1 molecule 0.00 ± 0.06 −0.3 ± 0.2 0.3 ± 0.2 work distributions convergence plot
RUN1294 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-fce787c2-1_1 molecule 1.7 ± 0.1 1.3 ± 0.2 0.3 ± 0.2 work distributions convergence plot
RUN1336 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-3_1 molecule 1.7 ± 0.1 2.0 ± 0.2 0.3 ± 0.2 work distributions convergence plot
RUN784 ADA-UCB-6c2cb422-1_1 molecule JAN-GHE-5a013bed-11_1 molecule 2.2 ± 0.1 2.5 ± 0.2 0.3 ± 0.2 work distributions convergence plot
RUN740 ADA-UCB-6c2cb422-1_1 molecule TRY-UNI-714a760b-3_1 molecule 0.78 ± 0.08 1.0 ± 0.2 0.3 ± 0.2 work distributions convergence plot
RUN1010 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-14ad9fe9-1_1 molecule 1.10 ± 0.08 1.4 ± 0.2 0.3 ± 0.2 work distributions convergence plot
RUN1334 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-a13804f0-1_3 molecule 0.8 ± 0.1 1.1 ± 0.2 0.3 ± 0.2 work distributions convergence plot
RUN1331 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-a13804f0-1_4 molecule 1.3 ± 0.1 1.1 ± 0.2 0.3 ± 0.2 work distributions convergence plot
RUN1330 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-a13804f0-1_1 molecule 2.9 ± 0.2 1.1 ± 0.2 0.3 ± 0.2 work distributions convergence plot
RUN1328 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-a13804f0-1_2 molecule 3.0 ± 0.2 1.1 ± 0.2 0.3 ± 0.2 work distributions convergence plot
RUN1380 ADA-UCB-6c2cb422-1_1 molecule RUB-POS-1325a9ea-12_1 molecule 0.40 ± 0.07 0.6 ± 0.2 0.2 ± 0.2 work distributions convergence plot
RUN994 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-bb423b95-5_1 molecule 1.77 ± 0.09 2.0 ± 0.2 0.2 ± 0.2 work distributions convergence plot
RUN769 ADA-UCB-6c2cb422-1_1 molecule ALP-POS-95b75b4d-5_1 molecule 1.18 ± 0.10 1.4 ± 0.2 0.2 ± 0.2 work distributions convergence plot
RUN995 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-bb423b95-7_1 molecule 2.1 ± 0.1 2.3 ± 0.2 0.2 ± 0.2 work distributions convergence plot
RUN1049 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-199e2e7c-1_1 molecule 1.35 ± 0.07 1.2 ± 0.2 0.2 ± 0.2 work distributions convergence plot
RUN941 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-0bc33984-1_3 molecule 1.9 ± 0.1 2.4 ± 0.2 0.2 ± 0.2 work distributions convergence plot
RUN950 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-0bc33984-1_2 molecule 2.2 ± 0.1 2.4 ± 0.2 0.2 ± 0.2 work distributions convergence plot
RUN946 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-0bc33984-1_1 molecule 2.61 ± 0.09 2.4 ± 0.2 0.2 ± 0.2 work distributions convergence plot
RUN953 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-0bc33984-1_4 molecule 2.8 ± 0.1 2.4 ± 0.2 0.2 ± 0.2 work distributions convergence plot
RUN926 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-976da9a6-1_1 molecule 1.83 ± 0.06 1.7 ± 0.2 0.2 ± 0.2 work distributions convergence plot
RUN1342 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-6_1 molecule 2.0 ± 0.1 2.1 ± 0.2 0.1 ± 0.2 work distributions convergence plot
RUN1346 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-9_1 molecule 1.54 ± 0.07 1.6 ± 0.2 0.1 ± 0.2 work distributions convergence plot
RUN1356 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-13_1 molecule 0.04 ± 0.02 0.1 ± 0.2 0.1 ± 0.2 work distributions convergence plot
RUN1074 ADA-UCB-6c2cb422-1_1 molecule MIC-UNK-50cce87d-3_1 molecule −0.45 ± 0.05 −0.5 ± 0.2 0.0 ± 0.2 work distributions convergence plot
RUN1300 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-1_2 molecule 1.2 ± 0.1 1.6 ± 0.2 0.0 ± 0.2 work distributions convergence plot
RUN1297 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-1_1 molecule 2.9 ± 0.2 1.6 ± 0.2 0.0 ± 0.2 work distributions convergence plot
RUN889 ADA-UCB-6c2cb422-1_1 molecule ADA-UCB-6c2cb422-1_1 molecule 0.001 ± 0.007 0.0 ± 0.2 0.0 ± 0.2 work distributions convergence plot
Last updated 2021-06-30T13:37:18.407366+00:00
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