Retrospective Transformations

retrospective transformations plot - all transformations retrospective transformations plot - reliable transformations retrospective transformations plot - no racemates
Showing 1 through 100 of 5077
RUN Initial microstate Final microstate ΔΔG / kcal M-1 ΔΔGexp / kcal M-1 |ΔΔG-ΔΔGexp| / kcal M-1 Work distribution Convergence
RUN4099 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-21_2 molecule −7.5 ± 0.3 2.7 ± 0.2 9.4 ± 0.4 work distributions convergence plot
RUN4097 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-21_1 molecule 1.7 ± 0.3 2.7 ± 0.2 9.4 ± 0.3 work distributions convergence plot
RUN4100 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-21_4 molecule 2.7 ± 0.4 2.7 ± 0.2 9.4 ± 0.4 work distributions convergence plot
RUN4098 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-21_3 molecule 6.6 ± 0.2 2.7 ± 0.2 9.4 ± 0.2 work distributions convergence plot
RUN2840 PET-UNK-29afea89-2_1 molecule EDJ-MED-ee07cf00-15_1 molecule −6.0 ± 0.2 2.9 ± 0.2 8.5 ± 0.3 work distributions convergence plot
RUN2842 PET-UNK-29afea89-2_1 molecule EDJ-MED-ee07cf00-15_2 molecule 6.1 ± 0.3 2.9 ± 0.2 8.5 ± 0.3 work distributions convergence plot
RUN2838 PET-UNK-29afea89-2_1 molecule EDJ-MED-ee07cf00-14_2 molecule −6.6 ± 0.2 2.1 ± 0.2 8.3 ± 0.2 work distributions convergence plot
RUN2837 PET-UNK-29afea89-2_1 molecule EDJ-MED-ee07cf00-14_1 molecule 0.1 ± 0.2 2.1 ± 0.2 8.3 ± 0.2 work distributions convergence plot
RUN2810 PET-UNK-29afea89-2_1 molecule EDJ-MED-ee07cf00-5_1 molecule −5.5 ± 0.2 3.2 ± 0.2 8.3 ± 0.3 work distributions convergence plot
RUN2811 PET-UNK-29afea89-2_1 molecule EDJ-MED-ee07cf00-5_2 molecule 1.8 ± 0.1 3.2 ± 0.2 8.3 ± 0.2 work distributions convergence plot
RUN2694 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-20_1 molecule −5.8 ± 0.2 2.8 ± 0.2 7.8 ± 0.2 work distributions convergence plot
RUN2696 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-20_3 molecule −0.12 ± 0.09 2.8 ± 0.2 7.8 ± 0.2 work distributions convergence plot
RUN2695 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-20_2 molecule −0.0 ± 0.2 2.8 ± 0.2 7.8 ± 0.3 work distributions convergence plot
RUN2697 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-20_4 molecule 1.8 ± 0.2 2.8 ± 0.2 7.8 ± 0.2 work distributions convergence plot
RUN2403 PET-UNK-29afea89-2_1 molecule MAT-POS-f9802937-9_1 molecule −3.1 ± 0.3 4.2 ± 0.2 7.3 ± 0.4 work distributions convergence plot
RUN3482 PET-UNK-29afea89-2_1 molecule MAT-POS-a13804f0-1_3 molecule −5.7 ± 0.1 2.4 ± 0.2 7.3 ± 0.2 work distributions convergence plot
RUN3478 PET-UNK-29afea89-2_1 molecule MAT-POS-a13804f0-1_2 molecule 0.4 ± 0.1 2.4 ± 0.2 7.3 ± 0.2 work distributions convergence plot
RUN3481 PET-UNK-29afea89-2_1 molecule MAT-POS-a13804f0-1_4 molecule 1.4 ± 0.4 2.4 ± 0.2 7.3 ± 0.4 work distributions convergence plot
RUN3477 PET-UNK-29afea89-2_1 molecule MAT-POS-a13804f0-1_1 molecule 2.0 ± 0.3 2.4 ± 0.2 7.3 ± 0.3 work distributions convergence plot
RUN0 PET-UNK-29afea89-2_1 molecule DAR-DIA-23aa0b97-20_1 molecule −3.3 ± 0.2 3.9 ± 0.2 7.2 ± 0.2 work distributions convergence plot
RUN331 PET-UNK-29afea89-2_1 molecule MAR-UCB-f313ec4d-3_1 molecule −2.7 ± 0.3 4.2 ± 0.2 6.9 ± 0.4 work distributions convergence plot
RUN2370 PET-UNK-29afea89-2_1 molecule EDG-MED-5d232de5-8_1 molecule −3.0 ± 0.4 3.7 ± 0.2 6.7 ± 0.5 work distributions convergence plot
RUN142 PET-UNK-29afea89-2_1 molecule NIR-WEI-f9286bb6-4_2 molecule −2.6 ± 0.1 4.2 ± 0.2 6.6 ± 0.2 work distributions convergence plot
RUN138 PET-UNK-29afea89-2_1 molecule NIR-WEI-f9286bb6-4_1 molecule −2.0 ± 0.3 4.2 ± 0.2 6.6 ± 0.3 work distributions convergence plot
RUN4109 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-24_1 molecule −5.9 ± 0.2 1.4 ± 0.2 6.5 ± 0.3 work distributions convergence plot
RUN4110 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-24_2 molecule −1.1 ± 0.3 1.4 ± 0.2 6.5 ± 0.3 work distributions convergence plot
RUN4113 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-24_4 molecule 3.0 ± 0.1 1.4 ± 0.2 6.5 ± 0.2 work distributions convergence plot
RUN4112 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-24_3 molecule 5.4 ± 0.2 1.4 ± 0.2 6.5 ± 0.2 work distributions convergence plot
RUN289 PET-UNK-29afea89-2_1 molecule EDJ-MED-e4b030d8-7_1 molecule −2.3 ± 0.3 4.2 ± 0.2 6.5 ± 0.4 work distributions convergence plot
RUN241 PET-UNK-29afea89-2_1 molecule LON-WEI-4d77710c-51_1 molecule −2.9 ± 0.2 3.5 ± 0.2 6.4 ± 0.3 work distributions convergence plot
RUN2680 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-15_7 molecule −5.0 ± 0.2 2.6 ± 0.2 6.3 ± 0.2 work distributions convergence plot
RUN2681 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-15_8 molecule −1.7 ± 0.3 2.6 ± 0.2 6.3 ± 0.4 work distributions convergence plot
RUN2679 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-15_5 molecule −1.1 ± 0.2 2.6 ± 0.2 6.3 ± 0.2 work distributions convergence plot
RUN2677 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-15_4 molecule −0.1 ± 0.2 2.6 ± 0.2 6.3 ± 0.2 work distributions convergence plot
RUN2676 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-15_3 molecule −0.1 ± 0.2 2.6 ± 0.2 6.3 ± 0.3 work distributions convergence plot
RUN2675 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-15_2 molecule 1.4 ± 0.3 2.6 ± 0.2 6.3 ± 0.4 work distributions convergence plot
RUN2678 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-15_6 molecule 1.8 ± 0.2 2.6 ± 0.2 6.3 ± 0.3 work distributions convergence plot
RUN2674 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-15_1 molecule 3.7 ± 0.4 2.6 ± 0.2 6.3 ± 0.4 work distributions convergence plot
RUN180 PET-UNK-29afea89-2_1 molecule MAT-POS-4211dce8-1_1 molecule −2.0 ± 0.3 4.2 ± 0.2 6.2 ± 0.4 work distributions convergence plot
RUN137 PET-UNK-29afea89-2_1 molecule NIR-WEI-f9286bb6-1_2 molecule −2.4 ± 0.3 4.2 ± 0.2 6.2 ± 0.3 work distributions convergence plot
RUN136 PET-UNK-29afea89-2_1 molecule NIR-WEI-f9286bb6-1_1 molecule 0.8 ± 0.1 4.2 ± 0.2 6.2 ± 0.2 work distributions convergence plot
RUN2714 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-25_4 molecule −3.1 ± 0.1 4.2 ± 0.2 6.2 ± 0.2 work distributions convergence plot
RUN2712 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-25_1 molecule −1.7 ± 0.3 4.2 ± 0.2 6.2 ± 0.3 work distributions convergence plot
RUN2716 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-25_5 molecule −1.0 ± 0.1 4.2 ± 0.2 6.2 ± 0.2 work distributions convergence plot
RUN2715 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-25_3 molecule −0.4 ± 0.3 4.2 ± 0.2 6.2 ± 0.3 work distributions convergence plot
RUN2717 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-25_6 molecule 0.45 ± 0.09 4.2 ± 0.2 6.2 ± 0.2 work distributions convergence plot
RUN2719 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-25_8 molecule 0.53 ± 0.07 4.2 ± 0.2 6.2 ± 0.2 work distributions convergence plot
RUN2713 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-25_2 molecule 2.3 ± 0.2 4.2 ± 0.2 6.2 ± 0.3 work distributions convergence plot
RUN2718 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-25_7 molecule 2.9 ± 0.3 4.2 ± 0.2 6.2 ± 0.4 work distributions convergence plot
RUN2800 PET-UNK-29afea89-2_1 molecule EDJ-MED-ee07cf00-1_1 molecule −3.6 ± 0.2 2.9 ± 0.2 6.1 ± 0.2 work distributions convergence plot
RUN2801 PET-UNK-29afea89-2_1 molecule EDJ-MED-ee07cf00-1_2 molecule 0.91 ± 0.07 2.9 ± 0.2 6.1 ± 0.2 work distributions convergence plot
RUN184 PET-UNK-29afea89-2_1 molecule ALP-POS-f13221e1-3_1 molecule −2.8 ± 0.2 3.3 ± 0.2 6.1 ± 0.3 work distributions convergence plot
RUN3587 PET-UNK-29afea89-2_1 molecule MAT-POS-932d1078-1_2 molecule −3.9 ± 0.2 3.3 ± 0.2 6.0 ± 0.3 work distributions convergence plot
RUN3589 PET-UNK-29afea89-2_1 molecule MAT-POS-932d1078-1_4 molecule −2.05 ± 0.10 3.3 ± 0.2 6.0 ± 0.2 work distributions convergence plot
RUN3588 PET-UNK-29afea89-2_1 molecule MAT-POS-932d1078-1_1 molecule −0.7 ± 0.2 3.3 ± 0.2 6.0 ± 0.2 work distributions convergence plot
RUN3592 PET-UNK-29afea89-2_1 molecule MAT-POS-932d1078-1_5 molecule 0.69 ± 0.09 3.3 ± 0.2 6.0 ± 0.2 work distributions convergence plot
RUN3599 PET-UNK-29afea89-2_1 molecule MAT-POS-932d1078-1_7 molecule 1.5 ± 0.4 3.3 ± 0.2 6.0 ± 0.4 work distributions convergence plot
RUN3591 PET-UNK-29afea89-2_1 molecule MAT-POS-932d1078-1_6 molecule 2.2 ± 0.2 3.3 ± 0.2 6.0 ± 0.3 work distributions convergence plot
RUN3590 PET-UNK-29afea89-2_1 molecule MAT-POS-932d1078-1_3 molecule 2.8 ± 0.4 3.3 ± 0.2 6.0 ± 0.4 work distributions convergence plot
RUN3600 PET-UNK-29afea89-2_1 molecule MAT-POS-932d1078-1_8 molecule 3.7 ± 0.1 3.3 ± 0.2 6.0 ± 0.2 work distributions convergence plot
RUN43 PET-UNK-29afea89-2_1 molecule ERI-UCB-ce40166b-6_2 molecule −2.7 ± 0.2 3.7 ± 0.2 6.0 ± 0.3 work distributions convergence plot
RUN42 PET-UNK-29afea89-2_1 molecule ERI-UCB-ce40166b-6_1 molecule −0.2 ± 0.2 3.7 ± 0.2 6.0 ± 0.3 work distributions convergence plot
RUN292 PET-UNK-29afea89-2_1 molecule EDJ-MED-e4b030d8-12_1 molecule −1.4 ± 0.2 4.2 ± 0.2 5.7 ± 0.3 work distributions convergence plot
RUN2664 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-13_3 molecule −3.7 ± 0.4 2.6 ± 0.2 5.6 ± 0.5 work distributions convergence plot
RUN2663 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-13_2 molecule −2.5 ± 0.3 2.6 ± 0.2 5.6 ± 0.4 work distributions convergence plot
RUN2665 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-13_4 molecule −2.5 ± 0.5 2.6 ± 0.2 5.6 ± 0.5 work distributions convergence plot
RUN2661 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-13_1 molecule −2.0 ± 0.4 2.6 ± 0.2 5.6 ± 0.4 work distributions convergence plot
RUN2734 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-28_3 molecule −2.8 ± 0.2 3.6 ± 0.2 5.6 ± 0.2 work distributions convergence plot
RUN2735 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-28_4 molecule −0.6 ± 0.1 3.6 ± 0.2 5.6 ± 0.2 work distributions convergence plot
RUN2733 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-28_2 molecule 2.6 ± 0.2 3.6 ± 0.2 5.6 ± 0.3 work distributions convergence plot
RUN2732 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-28_1 molecule 3.1 ± 0.3 3.6 ± 0.2 5.6 ± 0.3 work distributions convergence plot
RUN372 PET-UNK-29afea89-2_1 molecule MAT-POS-8a69d52e-5_1 molecule −1.4 ± 0.5 4.2 ± 0.2 5.6 ± 0.5 work distributions convergence plot
RUN304 PET-UNK-29afea89-2_1 molecule MAT-POS-afd4d4fd-2_1 molecule −1.8 ± 0.3 3.7 ± 0.2 5.5 ± 0.3 work distributions convergence plot
RUN2340 PET-UNK-29afea89-2_1 molecule EDJ-MED-d08626de-1_1 molecule −1.8 ± 0.4 3.7 ± 0.2 5.5 ± 0.4 work distributions convergence plot
RUN2963 PET-UNK-29afea89-2_1 molecule ALP-UNI-8e43a71e-7_2 molecule −2.3 ± 0.4 3.3 ± 0.2 5.5 ± 0.4 work distributions convergence plot
RUN2964 PET-UNK-29afea89-2_1 molecule ALP-UNI-8e43a71e-7_1 molecule −2.1 ± 0.2 3.3 ± 0.2 5.5 ± 0.2 work distributions convergence plot
RUN186 PET-UNK-29afea89-2_1 molecule MAT-POS-f7918075-2_2 molecule −4.5 ± 0.5 1.3 ± 0.2 5.5 ± 0.5 work distributions convergence plot
RUN185 PET-UNK-29afea89-2_1 molecule MAT-POS-f7918075-2_1 molecule −3.7 ± 0.2 1.3 ± 0.2 5.5 ± 0.3 work distributions convergence plot
RUN374 PET-UNK-29afea89-2_1 molecule MAT-POS-8a69d52e-6_1 molecule −1.1 ± 0.4 4.2 ± 0.2 5.4 ± 0.4 work distributions convergence plot
RUN307 PET-UNK-29afea89-2_1 molecule ALP-POS-477dc5b7-3_2 molecule −2.1 ± 0.2 3.7 ± 0.2 5.4 ± 0.2 work distributions convergence plot
RUN306 PET-UNK-29afea89-2_1 molecule ALP-POS-477dc5b7-3_1 molecule 1.3 ± 0.3 3.7 ± 0.2 5.4 ± 0.3 work distributions convergence plot
RUN1 PET-UNK-29afea89-2_1 molecule DAR-DIA-23aa0b97-19_1 molecule −1.9 ± 0.2 3.4 ± 0.2 5.3 ± 0.3 work distributions convergence plot
RUN4047 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-12_3 molecule −6.3 ± 0.2 −0.2 ± 0.2 5.3 ± 0.2 work distributions convergence plot
RUN4046 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-12_2 molecule −0.0 ± 0.3 −0.2 ± 0.2 5.3 ± 0.4 work distributions convergence plot
RUN4048 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-12_4 molecule 2.6 ± 0.3 −0.2 ± 0.2 5.3 ± 0.3 work distributions convergence plot
RUN4045 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-12_1 molecule 3.1 ± 0.4 −0.2 ± 0.2 5.3 ± 0.4 work distributions convergence plot
RUN2371 PET-UNK-29afea89-2_1 molecule EDG-MED-5d232de5-6_1 molecule −1.7 ± 0.3 3.9 ± 0.2 5.2 ± 0.4 work distributions convergence plot
RUN2372 PET-UNK-29afea89-2_1 molecule EDG-MED-5d232de5-6_2 molecule −0.1 ± 0.2 3.9 ± 0.2 5.2 ± 0.3 work distributions convergence plot
RUN4103 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-22_3 molecule −4.3 ± 0.3 1.7 ± 0.2 5.2 ± 0.3 work distributions convergence plot
RUN4102 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-22_2 molecule −0.2 ± 0.2 1.7 ± 0.2 5.2 ± 0.3 work distributions convergence plot
RUN4101 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-22_1 molecule 0.2 ± 0.2 1.7 ± 0.2 5.2 ± 0.2 work distributions convergence plot
RUN4104 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-22_4 molecule 2.8 ± 0.5 1.7 ± 0.2 5.2 ± 0.6 work distributions convergence plot
RUN326 PET-UNK-29afea89-2_1 molecule MAR-UCB-f313ec4d-2_1 molecule −3.0 ± 0.4 2.2 ± 0.2 5.2 ± 0.4 work distributions convergence plot
RUN2805 PET-UNK-29afea89-2_1 molecule EDJ-MED-ee07cf00-3_1 molecule −2.2 ± 0.2 3.4 ± 0.2 5.2 ± 0.3 work distributions convergence plot
RUN2806 PET-UNK-29afea89-2_1 molecule EDJ-MED-ee07cf00-3_2 molecule 5.3 ± 0.2 3.4 ± 0.2 5.2 ± 0.3 work distributions convergence plot
RUN2191 PET-UNK-29afea89-2_1 molecule CHO-MSK-a31cca77-1_1 molecule −1.3 ± 0.4 4.2 ± 0.2 5.2 ± 0.4 work distributions convergence plot
RUN2192 PET-UNK-29afea89-2_1 molecule CHO-MSK-a31cca77-1_2 molecule 0.3 ± 0.3 4.2 ± 0.2 5.2 ± 0.3 work distributions convergence plot
RUN4091 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-18_1 molecule −4.8 ± 0.2 0.7 ± 0.2 5.0 ± 0.3 work distributions convergence plot
RUN4092 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-18_2 molecule 0.8 ± 0.3 0.7 ± 0.2 5.0 ± 0.3 work distributions convergence plot
RUN1159 PET-UNK-29afea89-2_1 molecule JOH-UNI-f51e3bbc-1_2 molecule −1.2 ± 0.2 4.2 ± 0.2 5.0 ± 0.3 work distributions convergence plot
Last updated 2021-06-04T18:13:56.580002+00:00
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