Retrospective Transformations

retrospective transformations plot - no racemates
Showing 1 through 48 of 48
RUN Initial microstate Final microstate ΔΔG / kcal M-1 ΔΔGexp / kcal M-1 |ΔΔG-ΔΔGexp| / kcal M-1 Work distribution Convergence
RUN52 ADA-UCB-6c2cb422-1_1 molecule JAN-GHE-5a013bed-2_1 molecule −2.9 ± 0.1 1.5 ± 0.2 4.3 ± 0.2 work distributions convergence plot
RUN711 ADA-UCB-6c2cb422-1_1 molecule PET-UNK-b1ef24dc-1_1 molecule −1.6 ± 0.1 2.1 ± 0.2 3.6 ± 0.2 work distributions convergence plot
RUN300 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-c8e7a002-4_1 molecule −0.3 ± 0.2 2.8 ± 0.2 3.1 ± 0.2 work distributions convergence plot
RUN278 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-bfb445d4-2_1 molecule −1.8 ± 0.1 1.2 ± 0.2 3.0 ± 0.2 work distributions convergence plot
RUN212 ADA-UCB-6c2cb422-1_1 molecule PET-UNK-8df914d1-2_1 molecule 4.0 ± 0.2 1.4 ± 0.2 2.6 ± 0.2 work distributions convergence plot
RUN218 ADA-UCB-6c2cb422-1_1 molecule MIC-UNK-08cd9c58-1_1 molecule 0.10 ± 0.04 2.7 ± 0.2 2.6 ± 0.2 work distributions convergence plot
RUN50 ADA-UCB-6c2cb422-1_1 molecule JAN-GHE-5a013bed-1_1 molecule −0.6 ± 0.1 1.8 ± 0.2 2.4 ± 0.2 work distributions convergence plot
RUN257 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
RUN643 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-24_1 molecule 0.8 ± 0.1 2.7 ± 0.2 1.9 ± 0.2 work distributions convergence plot
RUN632 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-6_1 molecule 3.8 ± 0.2 2.1 ± 0.2 1.8 ± 0.2 work distributions convergence plot
RUN557 ADA-UCB-6c2cb422-1_1 molecule RAL-THA-2d450e86-19_1 molecule 0.39 ± 0.04 2.1 ± 0.2 1.7 ± 0.2 work distributions convergence plot
RUN258 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-bb423b95-5_1 molecule 3.5 ± 0.1 2.0 ± 0.2 1.6 ± 0.2 work distributions convergence plot
RUN255 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-bb423b95-1_1 molecule 0.00 ± 0.03 1.4 ± 0.2 1.4 ± 0.2 work distributions convergence plot
RUN665 ADA-UCB-6c2cb422-1_1 molecule RUB-POS-1325a9ea-13_1 molecule 0.8 ± 0.1 2.0 ± 0.2 1.3 ± 0.2 work distributions convergence plot
RUN269 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-f7918075-5_1 molecule −0.17 ± 0.02 1.1 ± 0.2 1.2 ± 0.2 work distributions convergence plot
RUN630 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-10_1 molecule 1.7 ± 0.1 2.8 ± 0.2 1.1 ± 0.2 work distributions convergence plot
RUN645 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-20_1 molecule 1.3 ± 0.2 2.4 ± 0.2 1.1 ± 0.2 work distributions convergence plot
RUN277 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-14ad9fe9-1_1 molecule 0.3 ± 0.1 1.4 ± 0.2 1.1 ± 0.2 work distributions convergence plot
RUN654 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-22_1 molecule 0.72 ± 0.09 −0.3 ± 0.2 1.0 ± 0.2 work distributions convergence plot
RUN634 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-14_1 molecule 1.6 ± 0.1 0.6 ± 0.2 1.0 ± 0.2 work distributions convergence plot
RUN67 ADA-UCB-6c2cb422-1_1 molecule EDG-MED-0da5ad92-2_1 molecule 1.6 ± 0.1 2.6 ± 0.2 1.0 ± 0.2 work distributions convergence plot
RUN184 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-50fe53e8-1_1 molecule 1.0 ± 0.1 2.0 ± 0.2 1.0 ± 0.2 work distributions convergence plot
RUN639 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-11_1 molecule −0.53 ± 0.10 0.4 ± 0.2 0.9 ± 0.2 work distributions convergence plot
RUN40 ADA-UCB-6c2cb422-1_1 molecule ALP-POS-95b75b4d-5_1 molecule 2.2 ± 0.1 1.4 ± 0.2 0.8 ± 0.2 work distributions convergence plot
RUN57 ADA-UCB-6c2cb422-1_1 molecule JAN-GHE-5a013bed-3_1 molecule 0.7 ± 0.2 1.5 ± 0.2 0.8 ± 0.2 work distributions convergence plot
RUN651 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-21_1 molecule 0.71 ± 0.08 1.5 ± 0.2 0.8 ± 0.2 work distributions convergence plot
RUN183 ADA-UCB-6c2cb422-1_1 molecule ALP-POS-0c2c77e1-1_1 molecule 3.1 ± 0.1 2.4 ± 0.2 0.7 ± 0.2 work distributions convergence plot
RUN260 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-bb423b95-2_1 molecule 0.68 ± 0.08 1.4 ± 0.2 0.7 ± 0.2 work distributions convergence plot
RUN31 ADA-UCB-6c2cb422-1_1 molecule JAN-GHE-83b26c96-22_1 molecule 2.3 ± 0.1 2.9 ± 0.2 0.6 ± 0.2 work distributions convergence plot
RUN560 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-fce787c2-1_1 molecule 1.9 ± 0.2 1.3 ± 0.2 0.6 ± 0.2 work distributions convergence plot
RUN149 ADA-UCB-6c2cb422-1_1 molecule SAM-UNK-2684b532-12_1 molecule 1.4 ± 0.1 1.9 ± 0.2 0.5 ± 0.2 work distributions convergence plot
RUN271 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-f7918075-8_1 molecule 1.3 ± 0.1 1.7 ± 0.2 0.4 ± 0.2 work distributions convergence plot
RUN661 ADA-UCB-6c2cb422-1_1 molecule RUB-POS-1325a9ea-12_1 molecule 0.2 ± 0.1 0.6 ± 0.2 0.4 ± 0.2 work distributions convergence plot
RUN340 ADA-UCB-6c2cb422-1_1 molecule MIC-UNK-50cce87d-3_1 molecule −0.08 ± 0.10 −0.5 ± 0.2 0.4 ± 0.2 work distributions convergence plot
RUN312 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-199e2e7c-1_1 molecule 1.54 ± 0.09 1.2 ± 0.2 0.4 ± 0.2 work distributions convergence plot
RUN344 ADA-UCB-6c2cb422-1_1 molecule MIC-UNK-50cce87d-1_1 molecule 0.03 ± 0.02 0.3 ± 0.2 0.3 ± 0.2 work distributions convergence plot
RUN653 ADA-UCB-6c2cb422-1_1 molecule RUB-POS-1325a9ea-4_1 molecule 0.12 ± 0.09 −0.2 ± 0.2 0.3 ± 0.2 work distributions convergence plot
RUN673 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
RUN4 ADA-UCB-6c2cb422-1_1 molecule TRY-UNI-714a760b-3_1 molecule 1.3 ± 0.1 1.0 ± 0.2 0.3 ± 0.2 work distributions convergence plot
RUN2 ADA-UCB-6c2cb422-1_1 molecule TRY-UNI-714a760b-6_1 molecule 1.9 ± 0.1 2.1 ± 0.2 0.2 ± 0.2 work distributions convergence plot
RUN215 ADA-UCB-6c2cb422-1_1 molecule PET-UNK-8df914d1-4_1 molecule 3.1 ± 0.2 2.9 ± 0.2 0.2 ± 0.2 work distributions convergence plot
RUN623 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-3_1 molecule 1.8 ± 0.2 2.0 ± 0.2 0.2 ± 0.2 work distributions convergence plot
RUN199 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-976da9a6-1_1 molecule 1.5 ± 0.1 1.7 ± 0.2 0.1 ± 0.2 work distributions convergence plot
RUN640 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-13_1 molecule 0.25 ± 0.04 0.1 ± 0.2 0.1 ± 0.2 work distributions convergence plot
RUN46 ADA-UCB-6c2cb422-1_1 molecule JAN-GHE-5a013bed-11_1 molecule 2.6 ± 0.2 2.5 ± 0.2 0.1 ± 0.2 work distributions convergence plot
RUN189 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-00c1612e-1_1 molecule 0.0 ± 0.1 0.1 ± 0.2 0.1 ± 0.2 work distributions convergence plot
RUN646 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-9_1 molecule 1.6 ± 0.1 1.6 ± 0.2 0.1 ± 0.2 work distributions convergence plot
RUN152 ADA-UCB-6c2cb422-1_1 molecule ADA-UCB-6c2cb422-1_1 molecule 0.02 ± 0.02 0.0 ± 0.2 0.0 ± 0.2 work distributions convergence plot
Last updated 2021-11-12T06:17:11.317694+00:00
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