Retrospective Transformations

retrospective transformations plot - no racemates
Showing 1 through 46 of 46
RUN Initial microstate Final microstate ΔΔG / kcal M-1 ΔΔGexp / kcal M-1 |ΔΔG-ΔΔGexp| / kcal M-1 Work distribution Convergence
RUN1077 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-bfb445d4-2_1 molecule −3.9 ± 0.1 1.2 ± 0.2 5.1 ± 0.2 work distributions convergence plot
RUN1011 ADA-UCB-6c2cb422-1_1 molecule PET-UNK-8df914d1-2_1 molecule 5.7 ± 0.2 1.4 ± 0.2 4.2 ± 0.2 work distributions convergence plot
RUN851 ADA-UCB-6c2cb422-1_1 molecule JAN-GHE-5a013bed-2_1 molecule −2.4 ± 0.1 1.5 ± 0.2 3.8 ± 0.2 work distributions convergence plot
RUN849 ADA-UCB-6c2cb422-1_1 molecule JAN-GHE-5a013bed-1_1 molecule −0.5 ± 0.1 1.8 ± 0.2 2.3 ± 0.2 work distributions convergence plot
RUN1056 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-bb423b95-7_1 molecule 0.2 ± 0.2 2.3 ± 0.2 2.1 ± 0.3 work distributions convergence plot
RUN1099 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-c8e7a002-4_1 molecule 0.8 ± 0.1 2.8 ± 0.2 2.0 ± 0.2 work distributions convergence plot
RUN1017 ADA-UCB-6c2cb422-1_1 molecule MIC-UNK-08cd9c58-1_1 molecule 1.03 ± 0.03 2.7 ± 0.2 1.7 ± 0.2 work distributions convergence plot
RUN983 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-50fe53e8-1_1 molecule 0.5 ± 0.1 2.0 ± 0.2 1.5 ± 0.2 work distributions convergence plot
RUN1356 ADA-UCB-6c2cb422-1_1 molecule RAL-THA-2d450e86-19_1 molecule 0.56 ± 0.02 2.1 ± 0.2 1.5 ± 0.2 work distributions convergence plot
RUN1054 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-bb423b95-1_1 molecule −0.07 ± 0.02 1.4 ± 0.2 1.5 ± 0.2 work distributions convergence plot
RUN1442 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-24_1 molecule 1.2 ± 0.1 2.7 ± 0.2 1.4 ± 0.2 work distributions convergence plot
RUN1464 ADA-UCB-6c2cb422-1_1 molecule RUB-POS-1325a9ea-13_1 molecule 0.6 ± 0.1 2.0 ± 0.2 1.4 ± 0.2 work distributions convergence plot
RUN856 ADA-UCB-6c2cb422-1_1 molecule JAN-GHE-5a013bed-3_1 molecule 0.1 ± 0.1 1.5 ± 0.2 1.4 ± 0.2 work distributions convergence plot
RUN1433 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-14_1 molecule 1.9 ± 0.1 0.6 ± 0.2 1.4 ± 0.2 work distributions convergence plot
RUN1068 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-f7918075-5_1 molecule −0.21 ± 0.02 1.1 ± 0.2 1.3 ± 0.2 work distributions convergence plot
RUN1057 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-bb423b95-5_1 molecule 3.2 ± 0.1 2.0 ± 0.2 1.2 ± 0.2 work distributions convergence plot
RUN1510 ADA-UCB-6c2cb422-1_1 molecule PET-UNK-b1ef24dc-1_1 molecule 0.94 ± 0.09 2.1 ± 0.2 1.1 ± 0.2 work distributions convergence plot
RUN1014 ADA-UCB-6c2cb422-1_1 molecule PET-UNK-8df914d1-4_1 molecule 1.8 ± 0.2 2.9 ± 0.2 1.1 ± 0.2 work distributions convergence plot
RUN1431 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-6_1 molecule 3.0 ± 0.2 2.1 ± 0.2 1.0 ± 0.2 work distributions convergence plot
RUN1453 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-22_1 molecule 0.55 ± 0.09 −0.3 ± 0.2 0.9 ± 0.2 work distributions convergence plot
RUN1438 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-11_1 molecule −0.4 ± 0.1 0.4 ± 0.2 0.8 ± 0.2 work distributions convergence plot
RUN845 ADA-UCB-6c2cb422-1_1 molecule JAN-GHE-5a013bed-11_1 molecule 3.3 ± 0.2 2.5 ± 0.2 0.8 ± 0.2 work distributions convergence plot
RUN1059 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-bb423b95-2_1 molecule 0.58 ± 0.09 1.4 ± 0.2 0.8 ± 0.2 work distributions convergence plot
RUN1452 ADA-UCB-6c2cb422-1_1 molecule RUB-POS-1325a9ea-4_1 molecule 0.5 ± 0.1 −0.2 ± 0.2 0.7 ± 0.2 work distributions convergence plot
RUN866 ADA-UCB-6c2cb422-1_1 molecule EDG-MED-0da5ad92-2_1 molecule 3.2 ± 0.1 2.6 ± 0.2 0.7 ± 0.2 work distributions convergence plot
RUN998 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-976da9a6-1_1 molecule 2.24 ± 0.09 1.7 ± 0.2 0.6 ± 0.2 work distributions convergence plot
RUN1139 ADA-UCB-6c2cb422-1_1 molecule MIC-UNK-50cce87d-3_1 molecule 0.1 ± 0.1 −0.5 ± 0.2 0.5 ± 0.2 work distributions convergence plot
RUN1111 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-199e2e7c-1_1 molecule 1.7 ± 0.1 1.2 ± 0.2 0.5 ± 0.2 work distributions convergence plot
RUN1450 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-21_1 molecule 0.95 ± 0.07 1.5 ± 0.2 0.5 ± 0.2 work distributions convergence plot
RUN803 ADA-UCB-6c2cb422-1_1 molecule TRY-UNI-714a760b-3_1 molecule 1.5 ± 0.1 1.0 ± 0.2 0.5 ± 0.2 work distributions convergence plot
RUN1429 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-10_1 molecule 2.3 ± 0.1 2.8 ± 0.2 0.5 ± 0.2 work distributions convergence plot
RUN988 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-00c1612e-1_1 molecule −0.3 ± 0.1 0.1 ± 0.2 0.4 ± 0.2 work distributions convergence plot
RUN982 ADA-UCB-6c2cb422-1_1 molecule ALP-POS-0c2c77e1-1_1 molecule 2.0 ± 0.2 2.4 ± 0.2 0.4 ± 0.2 work distributions convergence plot
RUN1444 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-20_1 molecule 2.0 ± 0.2 2.4 ± 0.2 0.4 ± 0.2 work distributions convergence plot
RUN1143 ADA-UCB-6c2cb422-1_1 molecule MIC-UNK-50cce87d-1_1 molecule 0.04 ± 0.01 0.3 ± 0.2 0.3 ± 0.2 work distributions convergence plot
RUN1359 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-fce787c2-1_1 molecule 1.6 ± 0.2 1.3 ± 0.2 0.3 ± 0.2 work distributions convergence plot
RUN1472 ADA-UCB-6c2cb422-1_1 molecule RUB-POS-1325a9ea-14_1 molecule 0.2 ± 0.1 0.4 ± 0.2 0.3 ± 0.2 work distributions convergence plot
RUN1422 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-3_1 molecule 1.8 ± 0.1 2.0 ± 0.2 0.2 ± 0.2 work distributions convergence plot
RUN1445 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-9_1 molecule 1.4 ± 0.1 1.6 ± 0.2 0.2 ± 0.2 work distributions convergence plot
RUN1460 ADA-UCB-6c2cb422-1_1 molecule RUB-POS-1325a9ea-12_1 molecule 0.8 ± 0.1 0.6 ± 0.2 0.2 ± 0.2 work distributions convergence plot
RUN1070 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-f7918075-8_1 molecule 1.54 ± 0.09 1.7 ± 0.2 0.2 ± 0.2 work distributions convergence plot
RUN1076 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-14ad9fe9-1_1 molecule 1.5 ± 0.2 1.4 ± 0.2 0.1 ± 0.2 work distributions convergence plot
RUN839 ADA-UCB-6c2cb422-1_1 molecule ALP-POS-95b75b4d-5_1 molecule 1.4 ± 0.1 1.4 ± 0.2 0.1 ± 0.2 work distributions convergence plot
RUN1439 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-13_1 molecule 0.08 ± 0.02 0.1 ± 0.2 0.0 ± 0.2 work distributions convergence plot
RUN801 ADA-UCB-6c2cb422-1_1 molecule TRY-UNI-714a760b-6_1 molecule 2.1 ± 0.1 2.1 ± 0.2 0.0 ± 0.2 work distributions convergence plot
RUN951 ADA-UCB-6c2cb422-1_1 molecule ADA-UCB-6c2cb422-1_1 molecule −0.001 ± 0.008 0.0 ± 0.2 0.0 ± 0.2 work distributions convergence plot
Last updated 2021-11-12T06:11:06.748777+00:00
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