Retrospective Transformations

retrospective transformations plot - all transformations retrospective transformations plot - reliable transformations retrospective transformations plot - no racemates
Showing 701 through 800 of 5077
RUN Initial microstate Final microstate ΔΔG / kcal M-1 ΔΔGexp / kcal M-1 |ΔΔG-ΔΔGexp| / kcal M-1 Work distribution Convergence
RUN3954 PET-UNK-29afea89-2_1 molecule MAT-POS-e6dd326d-9_2 molecule 1.2 ± 0.3 2.2 ± 0.2 1.0 ± 0.4 work distributions convergence plot
RUN3953 PET-UNK-29afea89-2_1 molecule MAT-POS-e6dd326d-9_1 molecule 1.3 ± 0.6 2.2 ± 0.2 1.0 ± 0.6 work distributions convergence plot
RUN3776 PET-UNK-29afea89-2_1 molecule ALP-POS-9c80c481-1_1 molecule 0.7 ± 0.3 1.8 ± 0.2 0.9 ± 0.3 work distributions convergence plot
RUN3777 PET-UNK-29afea89-2_1 molecule ALP-POS-9c80c481-1_2 molecule 1.3 ± 0.2 1.8 ± 0.2 0.9 ± 0.3 work distributions convergence plot
RUN4779 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-9_2 molecule 0.6 ± 0.3 1.9 ± 0.2 0.9 ± 0.3 work distributions convergence plot
RUN4778 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-9_1 molecule 1.9 ± 0.3 1.9 ± 0.2 0.9 ± 0.3 work distributions convergence plot
RUN2003 PET-UNK-29afea89-2_1 molecule RAL-THA-2d450e86-38_1 molecule 2.6 ± 0.7 3.5 ± 0.2 0.9 ± 0.8 work distributions convergence plot
RUN3823 PET-UNK-29afea89-2_1 molecule MAT-POS-45b13633-3_2 molecule 1.8 ± 0.3 2.9 ± 0.2 0.9 ± 0.4 work distributions convergence plot
RUN3822 PET-UNK-29afea89-2_1 molecule MAT-POS-45b13633-3_1 molecule 2.4 ± 0.3 2.9 ± 0.2 0.9 ± 0.4 work distributions convergence plot
RUN3929 PET-UNK-29afea89-2_1 molecule MAT-POS-96f51285-3_1 molecule 0.9 ± 0.2 0.1 ± 0.2 0.9 ± 0.3 work distributions convergence plot
RUN3930 PET-UNK-29afea89-2_1 molecule MAT-POS-96f51285-3_2 molecule 1.2 ± 0.3 0.1 ± 0.2 0.9 ± 0.3 work distributions convergence plot
RUN1304 PET-UNK-29afea89-2_1 molecule MIC-UNK-45817b9b-1_2 molecule −0.3 ± 0.5 1.0 ± 0.2 0.9 ± 0.5 work distributions convergence plot
RUN1302 PET-UNK-29afea89-2_1 molecule MIC-UNK-45817b9b-1_1 molecule 1.4 ± 0.3 1.0 ± 0.2 0.9 ± 0.3 work distributions convergence plot
RUN4770 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-5_3 molecule 0.0 ± 0.2 1.5 ± 0.2 0.9 ± 0.3 work distributions convergence plot
RUN4771 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-5_4 molecule 0.8 ± 0.2 1.5 ± 0.2 0.9 ± 0.3 work distributions convergence plot
RUN4769 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-5_2 molecule 1.7 ± 0.2 1.5 ± 0.2 0.9 ± 0.3 work distributions convergence plot
RUN4768 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-5_1 molecule 2.6 ± 0.4 1.5 ± 0.2 0.9 ± 0.5 work distributions convergence plot
RUN4803 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-16_2 molecule 0.0 ± 0.4 1.7 ± 0.2 0.9 ± 0.4 work distributions convergence plot
RUN4802 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-16_1 molecule 1.5 ± 0.3 1.7 ± 0.2 0.9 ± 0.4 work distributions convergence plot
RUN4808 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-16_3 molecule 1.9 ± 0.4 1.7 ± 0.2 0.9 ± 0.4 work distributions convergence plot
RUN4810 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-16_4 molecule 3.0 ± 0.3 1.7 ± 0.2 0.9 ± 0.3 work distributions convergence plot
RUN1942 PET-UNK-29afea89-2_1 molecule MAT-POS-6c284e65-1_1 molecule 1.6 ± 0.5 0.7 ± 0.2 0.9 ± 0.5 work distributions convergence plot
RUN3273 PET-UNK-29afea89-2_1 molecule LON-WEI-9739a092-8_1 molecule 1.3 ± 0.2 2.3 ± 0.2 0.9 ± 0.3 work distributions convergence plot
RUN3274 PET-UNK-29afea89-2_1 molecule LON-WEI-9739a092-8_2 molecule 1.5 ± 0.3 2.3 ± 0.2 0.9 ± 0.3 work distributions convergence plot
RUN2835 PET-UNK-29afea89-2_1 molecule EDJ-MED-ee07cf00-12_1 molecule 0.9 ± 0.2 2.1 ± 0.2 0.8 ± 0.3 work distributions convergence plot
RUN2836 PET-UNK-29afea89-2_1 molecule EDJ-MED-ee07cf00-12_2 molecule 2.9 ± 0.2 2.1 ± 0.2 0.8 ± 0.3 work distributions convergence plot
RUN4783 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-10_1 molecule 1.9 ± 0.2 3.0 ± 0.2 0.8 ± 0.2 work distributions convergence plot
RUN4785 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-10_2 molecule 2.4 ± 0.4 3.0 ± 0.2 0.8 ± 0.4 work distributions convergence plot
RUN660 PET-UNK-29afea89-2_1 molecule PET-UNK-29afea89-2_1 molecule 0.8 ± 0.1 0.0 ± 0.2 0.8 ± 0.2 work distributions convergence plot
RUN4592 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-5_4 molecule 0.3 ± 0.2 1.4 ± 0.2 0.8 ± 0.3 work distributions convergence plot
RUN4591 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-5_3 molecule 0.3 ± 0.3 1.4 ± 0.2 0.8 ± 0.3 work distributions convergence plot
RUN4589 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-5_1 molecule 1.2 ± 0.2 1.4 ± 0.2 0.8 ± 0.3 work distributions convergence plot
RUN4590 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-5_2 molecule 2.1 ± 0.3 1.4 ± 0.2 0.8 ± 0.4 work distributions convergence plot
RUN3595 PET-UNK-29afea89-2_1 molecule MAT-POS-932d1078-3_1 molecule −0.30 ± 0.06 0.5 ± 0.2 0.8 ± 0.2 work distributions convergence plot
RUN3608 PET-UNK-29afea89-2_1 molecule RUB-POS-1325a9ea-5_1 molecule 5.0 ± 0.1 4.2 ± 0.2 0.8 ± 0.2 work distributions convergence plot
RUN2333 PET-UNK-29afea89-2_1 molecule MAT-POS-e69ad64a-2_2 molecule −1.6 ± 0.4 −0.4 ± 0.2 0.8 ± 0.5 work distributions convergence plot
RUN2330 PET-UNK-29afea89-2_1 molecule MAT-POS-e69ad64a-2_1 molecule 1.7 ± 0.3 −0.4 ± 0.2 0.8 ± 0.3 work distributions convergence plot
RUN1221 PET-UNK-29afea89-2_1 molecule MAT-POS-54c4bf04-3_1 molecule 1.0 ± 0.2 1.8 ± 0.2 0.7 ± 0.3 work distributions convergence plot
RUN2247 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-4_1 molecule 1.8 ± 0.3 2.9 ± 0.2 0.7 ± 0.3 work distributions convergence plot
RUN2248 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-4_2 molecule 2.7 ± 0.4 2.9 ± 0.2 0.7 ± 0.4 work distributions convergence plot
RUN2430 PET-UNK-29afea89-2_1 molecule ALP-POS-5bb456a5-3_1 molecule 3.1 ± 0.3 2.8 ± 0.2 0.7 ± 0.3 work distributions convergence plot
RUN2432 PET-UNK-29afea89-2_1 molecule ALP-POS-5bb456a5-3_2 molecule 5.6 ± 0.3 2.8 ± 0.2 0.7 ± 0.4 work distributions convergence plot
RUN2701 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-21_4 molecule −0.0 ± 0.3 1.2 ± 0.2 0.7 ± 0.3 work distributions convergence plot
RUN2698 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-21_2 molecule 0.55 ± 0.07 1.2 ± 0.2 0.7 ± 0.2 work distributions convergence plot
RUN2700 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-21_3 molecule 0.7 ± 0.4 1.2 ± 0.2 0.7 ± 0.4 work distributions convergence plot
RUN2699 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-21_1 molecule 3.3 ± 0.3 1.2 ± 0.2 0.7 ± 0.3 work distributions convergence plot
RUN2358 PET-UNK-29afea89-2_1 molecule VLA-UNK-cf7facf1-1_1 molecule 1.9 ± 0.3 1.3 ± 0.2 0.7 ± 0.4 work distributions convergence plot
RUN1933 PET-UNK-29afea89-2_1 molecule EDJ-MED-12c115cc-1_1 molecule 0.5 ± 0.5 1.1 ± 0.2 0.7 ± 0.5 work distributions convergence plot
RUN4140 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-31_3 molecule −0.65 ± 0.08 0.7 ± 0.2 0.7 ± 0.2 work distributions convergence plot
RUN4138 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-31_4 molecule 0.3 ± 0.3 0.7 ± 0.2 0.7 ± 0.4 work distributions convergence plot
RUN4137 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-31_1 molecule 0.8 ± 0.2 0.7 ± 0.2 0.7 ± 0.2 work distributions convergence plot
RUN4139 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-31_2 molecule 3.1 ± 0.3 0.7 ± 0.2 0.7 ± 0.3 work distributions convergence plot
RUN2839 PET-UNK-29afea89-2_1 molecule EDJ-MED-ee07cf00-16_1 molecule 1.9 ± 0.2 2.8 ± 0.2 0.7 ± 0.3 work distributions convergence plot
RUN2841 PET-UNK-29afea89-2_1 molecule EDJ-MED-ee07cf00-16_2 molecule 2.5 ± 0.1 2.8 ± 0.2 0.7 ± 0.2 work distributions convergence plot
RUN3947 PET-UNK-29afea89-2_1 molecule MAT-POS-e6dd326d-6_2 molecule 1.8 ± 0.6 1.1 ± 0.2 0.7 ± 0.6 work distributions convergence plot
RUN3945 PET-UNK-29afea89-2_1 molecule MAT-POS-e6dd326d-6_1 molecule 1.8 ± 0.3 1.1 ± 0.2 0.7 ± 0.3 work distributions convergence plot
RUN4146 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-33_2 molecule 0.9 ± 0.2 0.5 ± 0.2 0.6 ± 0.3 work distributions convergence plot
RUN4145 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-33_1 molecule 1.8 ± 0.4 0.5 ± 0.2 0.6 ± 0.4 work distributions convergence plot
RUN4456 PET-UNK-29afea89-2_1 molecule MAT-POS-ec6d90b7-6_1 molecule 0.4 ± 0.2 −0.2 ± 0.2 0.6 ± 0.3 work distributions convergence plot
RUN3997 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-7_1 molecule −0.4 ± 0.3 0.6 ± 0.2 0.6 ± 0.4 work distributions convergence plot
RUN3999 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-7_3 molecule −0.1 ± 0.3 0.6 ± 0.2 0.6 ± 0.3 work distributions convergence plot
RUN4000 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-7_4 molecule 0.2 ± 0.2 0.6 ± 0.2 0.6 ± 0.3 work distributions convergence plot
RUN3998 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-7_2 molecule 2.2 ± 0.3 0.6 ± 0.2 0.6 ± 0.3 work distributions convergence plot
RUN4797 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-14_4 molecule 0.5 ± 0.3 1.9 ± 0.2 0.6 ± 0.3 work distributions convergence plot
RUN4795 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-14_2 molecule 2.1 ± 0.3 1.9 ± 0.2 0.6 ± 0.4 work distributions convergence plot
RUN4796 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-14_3 molecule 2.9 ± 0.2 1.9 ± 0.2 0.6 ± 0.3 work distributions convergence plot
RUN4794 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-14_1 molecule 4.1 ± 0.4 1.9 ± 0.2 0.6 ± 0.4 work distributions convergence plot
RUN3597 PET-UNK-29afea89-2_1 molecule MAT-POS-932d1078-5_1 molecule 3.8 ± 0.3 3.2 ± 0.2 0.6 ± 0.4 work distributions convergence plot
RUN3483 PET-UNK-29afea89-2_1 molecule MAT-POS-a13804f0-2_1 molecule 3.6 ± 0.3 4.2 ± 0.2 0.6 ± 0.3 work distributions convergence plot
RUN4579 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-2_1 molecule 0.3 ± 0.3 0.3 ± 0.2 0.6 ± 0.3 work distributions convergence plot
RUN4582 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-2_4 molecule 1.0 ± 0.2 0.3 ± 0.2 0.6 ± 0.3 work distributions convergence plot
RUN4580 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-2_2 molecule 1.2 ± 0.3 0.3 ± 0.2 0.6 ± 0.4 work distributions convergence plot
RUN4581 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-2_3 molecule 1.9 ± 0.2 0.3 ± 0.2 0.6 ± 0.3 work distributions convergence plot
RUN3975 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-1_3 molecule 0.2 ± 0.2 0.3 ± 0.2 0.6 ± 0.2 work distributions convergence plot
RUN3976 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-1_4 molecule 1.5 ± 0.3 0.3 ± 0.2 0.6 ± 0.4 work distributions convergence plot
RUN3974 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-1_2 molecule 1.6 ± 0.2 0.3 ± 0.2 0.6 ± 0.2 work distributions convergence plot
RUN3973 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-1_1 molecule 2.3 ± 0.2 0.3 ± 0.2 0.6 ± 0.3 work distributions convergence plot
RUN4786 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-11_1 molecule 0.7 ± 0.3 2.1 ± 0.2 0.6 ± 0.3 work distributions convergence plot
RUN4790 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-11_5 molecule 1.2 ± 0.2 2.1 ± 0.2 0.6 ± 0.3 work distributions convergence plot
RUN4793 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-11_8 molecule 1.5 ± 0.3 2.1 ± 0.2 0.6 ± 0.3 work distributions convergence plot
RUN4791 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-11_6 molecule 1.6 ± 0.3 2.1 ± 0.2 0.6 ± 0.3 work distributions convergence plot
RUN4788 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-11_3 molecule 2.9 ± 0.3 2.1 ± 0.2 0.6 ± 0.3 work distributions convergence plot
RUN4792 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-11_7 molecule 3.9 ± 0.4 2.1 ± 0.2 0.6 ± 0.4 work distributions convergence plot
RUN4789 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-11_4 molecule 4.9 ± 0.4 2.1 ± 0.2 0.6 ± 0.4 work distributions convergence plot
RUN4787 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-11_2 molecule 7.0 ± 0.5 2.1 ± 0.2 0.6 ± 0.5 work distributions convergence plot
RUN4154 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-36_2 molecule 2.0 ± 0.5 1.5 ± 0.2 0.6 ± 0.5 work distributions convergence plot
RUN4153 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-36_1 molecule 2.1 ± 0.4 1.5 ± 0.2 0.6 ± 0.4 work distributions convergence plot
RUN3138 PET-UNK-29afea89-2_1 molecule ALP-POS-fe871b40-16_2 molecule 0.6 ± 0.2 0.5 ± 0.2 0.5 ± 0.3 work distributions convergence plot
RUN3136 PET-UNK-29afea89-2_1 molecule ALP-POS-fe871b40-16_1 molecule 2.8 ± 0.3 0.5 ± 0.2 0.5 ± 0.4 work distributions convergence plot
RUN4801 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-13_2 molecule 2.0 ± 0.4 1.8 ± 0.2 0.5 ± 0.4 work distributions convergence plot
RUN4800 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-13_1 molecule 3.2 ± 0.5 1.8 ± 0.2 0.5 ± 0.5 work distributions convergence plot
RUN4571 PET-UNK-29afea89-2_1 molecule PET-UNK-bcc8fd08-2_1 molecule 0.6 ± 0.2 0.1 ± 0.2 0.5 ± 0.3 work distributions convergence plot
RUN3925 PET-UNK-29afea89-2_1 molecule MAT-POS-96f51285-1_1 molecule 0.4 ± 0.2 0.2 ± 0.2 0.5 ± 0.3 work distributions convergence plot
RUN3926 PET-UNK-29afea89-2_1 molecule MAT-POS-96f51285-1_2 molecule 1.5 ± 0.1 0.2 ± 0.2 0.5 ± 0.2 work distributions convergence plot
RUN2366 PET-UNK-29afea89-2_1 molecule EDG-MED-5d232de5-4_1 molecule 0.4 ± 0.3 0.9 ± 0.2 0.5 ± 0.3 work distributions convergence plot
RUN1977 PET-UNK-29afea89-2_1 molecule RAL-THA-2d450e86-13_1 molecule 2.9 ± 0.7 2.4 ± 0.2 0.5 ± 0.7 work distributions convergence plot
RUN4460 PET-UNK-29afea89-2_1 molecule MAT-POS-ec6d90b7-7_1 molecule 0.2 ± 0.2 0.6 ± 0.2 0.5 ± 0.3 work distributions convergence plot
RUN4767 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-3_2 molecule 0.3 ± 0.2 0.3 ± 0.2 0.4 ± 0.2 work distributions convergence plot
RUN4766 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-3_1 molecule 3.3 ± 0.4 0.3 ± 0.2 0.4 ± 0.4 work distributions convergence plot
RUN1973 PET-UNK-29afea89-2_1 molecule RAL-THA-2d450e86-8_1 molecule 1.1 ± 0.4 1.5 ± 0.2 0.4 ± 0.4 work distributions convergence plot
Last updated 2021-06-04T18:13:56.580002+00:00
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