Retrospective Transformations

retrospective transformations plot - all transformations retrospective transformations plot - reliable transformations retrospective transformations plot - no racemates
Showing 801 through 889 of 5077
RUN Initial microstate Final microstate ΔΔG / kcal M-1 ΔΔGexp / kcal M-1 |ΔΔG-ΔΔGexp| / kcal M-1 Work distribution Convergence
RUN1996 PET-UNK-29afea89-2_1 molecule RAL-THA-2d450e86-30_1 molecule 1.1 ± 0.4 1.5 ± 0.2 0.4 ± 0.4 work distributions convergence plot
RUN3897 PET-UNK-29afea89-2_1 molecule RAL-THA-6e4c80cf-2_2 molecule −0.2 ± 0.2 0.6 ± 0.2 0.4 ± 0.2 work distributions convergence plot
RUN3896 PET-UNK-29afea89-2_1 molecule RAL-THA-6e4c80cf-2_1 molecule 2.3 ± 0.4 0.6 ± 0.2 0.4 ± 0.5 work distributions convergence plot
RUN1997 PET-UNK-29afea89-2_1 molecule RAL-THA-2d450e86-31_1 molecule 2.3 ± 0.4 2.6 ± 0.2 0.4 ± 0.5 work distributions convergence plot
RUN3995 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-6_4 molecule −0.5 ± 0.4 0.6 ± 0.2 0.4 ± 0.4 work distributions convergence plot
RUN3994 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-6_2 molecule 0.6 ± 0.2 0.6 ± 0.2 0.4 ± 0.3 work distributions convergence plot
RUN3993 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-6_1 molecule 1.5 ± 0.3 0.6 ± 0.2 0.4 ± 0.4 work distributions convergence plot
RUN3996 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-6_3 molecule 4.8 ± 0.3 0.6 ± 0.2 0.4 ± 0.4 work distributions convergence plot
RUN2143 PET-UNK-29afea89-2_1 molecule MAT-POS-fce787c2-3_1 molecule 0.8 ± 0.4 1.3 ± 0.2 0.3 ± 0.4 work distributions convergence plot
RUN2145 PET-UNK-29afea89-2_1 molecule MAT-POS-fce787c2-3_2 molecule 1.2 ± 0.4 1.3 ± 0.2 0.3 ± 0.4 work distributions convergence plot
RUN526 PET-UNK-29afea89-2_1 molecule MAT-POS-53907a1c-3_2 molecule −0.5 ± 0.4 0.1 ± 0.2 0.3 ± 0.5 work distributions convergence plot
RUN524 PET-UNK-29afea89-2_1 molecule MAT-POS-53907a1c-3_1 molecule 0.7 ± 0.4 0.1 ± 0.2 0.3 ± 0.5 work distributions convergence plot
RUN2684 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-16_1 molecule 2.0 ± 0.1 2.6 ± 0.2 0.3 ± 0.2 work distributions convergence plot
RUN2685 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-16_2 molecule 2.5 ± 0.2 2.6 ± 0.2 0.3 ± 0.3 work distributions convergence plot
RUN4160 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-39_2 molecule 0.5 ± 0.1 0.4 ± 0.2 0.3 ± 0.2 work distributions convergence plot
RUN4159 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-39_1 molecule 1.0 ± 0.3 0.4 ± 0.2 0.3 ± 0.4 work distributions convergence plot
RUN4603 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-12_1 molecule 0.0 ± 0.3 0.8 ± 0.2 0.3 ± 0.3 work distributions convergence plot
RUN4604 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-12_2 molecule 0.2 ± 0.3 0.8 ± 0.2 0.3 ± 0.4 work distributions convergence plot
RUN4608 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-12_4 molecule 1.8 ± 0.3 0.8 ± 0.2 0.3 ± 0.4 work distributions convergence plot
RUN4605 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-12_3 molecule 2.3 ± 0.2 0.8 ± 0.2 0.3 ± 0.3 work distributions convergence plot
RUN4611 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-14_1 molecule 1.4 ± 0.2 1.7 ± 0.2 0.3 ± 0.3 work distributions convergence plot
RUN2369 PET-UNK-29afea89-2_1 molecule EDG-MED-5d232de5-7_1 molecule 1.9 ± 0.3 2.1 ± 0.2 0.3 ± 0.3 work distributions convergence plot
RUN3949 PET-UNK-29afea89-2_1 molecule MAT-POS-e6dd326d-8_1 molecule 0.8 ± 0.2 1.4 ± 0.2 0.3 ± 0.3 work distributions convergence plot
RUN3951 PET-UNK-29afea89-2_1 molecule MAT-POS-e6dd326d-8_2 molecule 2.5 ± 0.4 1.4 ± 0.2 0.3 ± 0.4 work distributions convergence plot
RUN176 PET-UNK-29afea89-2_1 molecule MAT-POS-6344a35d-1_1 molecule 2.5 ± 0.2 2.3 ± 0.2 0.2 ± 0.3 work distributions convergence plot
RUN3659 PET-UNK-29afea89-2_1 molecule MAT-POS-993cdc78-1_1 molecule −0.0 ± 0.2 0.2 ± 0.2 0.2 ± 0.2 work distributions convergence plot
RUN2142 PET-UNK-29afea89-2_1 molecule MAT-POS-fce787c2-1_1 molecule 2.9 ± 0.3 2.6 ± 0.2 0.2 ± 0.4 work distributions convergence plot
RUN1981 PET-UNK-29afea89-2_1 molecule RAL-THA-2d450e86-16_1 molecule 1.4 ± 0.4 1.1 ± 0.2 0.2 ± 0.4 work distributions convergence plot
RUN3895 PET-UNK-29afea89-2_1 molecule RAL-THA-6e4c80cf-1_2 molecule 0.2 ± 0.3 0.6 ± 0.2 0.2 ± 0.3 work distributions convergence plot
RUN3894 PET-UNK-29afea89-2_1 molecule RAL-THA-6e4c80cf-1_1 molecule 0.7 ± 0.1 0.6 ± 0.2 0.2 ± 0.2 work distributions convergence plot
RUN3487 PET-UNK-29afea89-2_1 molecule EDJ-MED-611d11e7-4_1 molecule 0.3 ± 0.1 0.1 ± 0.2 0.2 ± 0.2 work distributions convergence plot
RUN4108 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-23_3 molecule −0.48 ± 0.06 −0.1 ± 0.2 0.2 ± 0.2 work distributions convergence plot
RUN4107 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-23_4 molecule 0.3 ± 0.2 −0.1 ± 0.2 0.2 ± 0.3 work distributions convergence plot
RUN4105 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-23_1 molecule 0.4 ± 0.2 −0.1 ± 0.2 0.2 ± 0.3 work distributions convergence plot
RUN4106 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-23_2 molecule 2.2 ± 0.3 −0.1 ± 0.2 0.2 ± 0.4 work distributions convergence plot
RUN3596 PET-UNK-29afea89-2_1 molecule JIN-POS-6dc588a4-13_1 molecule 1.6 ± 0.2 1.4 ± 0.2 0.2 ± 0.3 work distributions convergence plot
RUN4199 PET-UNK-29afea89-2_1 molecule MAT-POS-a5ef2d74-2_2 molecule 0.04 ± 0.09 0.6 ± 0.2 0.2 ± 0.2 work distributions convergence plot
RUN4198 PET-UNK-29afea89-2_1 molecule MAT-POS-a5ef2d74-2_1 molecule 3.3 ± 0.4 0.6 ± 0.2 0.2 ± 0.4 work distributions convergence plot
RUN3980 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-2_3 molecule 0.2 ± 0.2 0.3 ± 0.2 0.2 ± 0.2 work distributions convergence plot
RUN3977 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-2_1 molecule 0.3 ± 0.3 0.3 ± 0.2 0.2 ± 0.3 work distributions convergence plot
RUN3979 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-2_4 molecule 0.5 ± 0.2 0.3 ± 0.2 0.2 ± 0.3 work distributions convergence plot
RUN3978 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-2_2 molecule 1.7 ± 0.3 0.3 ± 0.2 0.2 ± 0.4 work distributions convergence plot
RUN4043 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-11_16 molecule −1.9 ± 0.1 −0.3 ± 0.2 0.2 ± 0.2 work distributions convergence plot
RUN4037 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-11_9 molecule −0.92 ± 0.09 −0.3 ± 0.2 0.2 ± 0.2 work distributions convergence plot
RUN4044 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-11_14 molecule −0.4 ± 0.2 −0.3 ± 0.2 0.2 ± 0.2 work distributions convergence plot
RUN4029 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-11_1 molecule 0.1 ± 0.2 −0.3 ± 0.2 0.2 ± 0.2 work distributions convergence plot
RUN4033 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-11_5 molecule 0.4 ± 0.2 −0.3 ± 0.2 0.2 ± 0.3 work distributions convergence plot
RUN4042 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-11_15 molecule 0.7 ± 0.2 −0.3 ± 0.2 0.2 ± 0.3 work distributions convergence plot
RUN4032 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-11_4 molecule 1.1 ± 0.5 −0.3 ± 0.2 0.2 ± 0.5 work distributions convergence plot
RUN4034 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-11_6 molecule 1.2 ± 0.4 −0.3 ± 0.2 0.2 ± 0.4 work distributions convergence plot
RUN4041 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-11_13 molecule 1.5 ± 0.2 −0.3 ± 0.2 0.2 ± 0.3 work distributions convergence plot
RUN4031 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-11_3 molecule 1.5 ± 0.4 −0.3 ± 0.2 0.2 ± 0.4 work distributions convergence plot
RUN4039 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-11_11 molecule 1.5 ± 0.3 −0.3 ± 0.2 0.2 ± 0.4 work distributions convergence plot
RUN4030 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-11_2 molecule 2.1 ± 0.2 −0.3 ± 0.2 0.2 ± 0.3 work distributions convergence plot
RUN4040 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-11_12 molecule 2.2 ± 0.3 −0.3 ± 0.2 0.2 ± 0.4 work distributions convergence plot
RUN4035 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-11_7 molecule 3.2 ± 0.4 −0.3 ± 0.2 0.2 ± 0.4 work distributions convergence plot
RUN4036 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-11_8 molecule 3.3 ± 0.5 −0.3 ± 0.2 0.2 ± 0.5 work distributions convergence plot
RUN4038 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-11_10 molecule 3.4 ± 0.3 −0.3 ± 0.2 0.2 ± 0.4 work distributions convergence plot
RUN1936 PET-UNK-29afea89-2_1 molecule EDJ-MED-12c115cc-2_1 molecule 3.3 ± 0.5 3.4 ± 0.2 0.2 ± 0.5 work distributions convergence plot
RUN3927 PET-UNK-29afea89-2_1 molecule MAT-POS-96f51285-2_1 molecule 0.4 ± 0.2 1.0 ± 0.2 0.2 ± 0.3 work distributions convergence plot
RUN3928 PET-UNK-29afea89-2_1 molecule MAT-POS-96f51285-2_2 molecule 2.3 ± 0.3 1.0 ± 0.2 0.2 ± 0.4 work distributions convergence plot
RUN4158 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-38_2 molecule 1.2 ± 0.2 1.4 ± 0.2 0.2 ± 0.3 work distributions convergence plot
RUN4157 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-38_1 molecule 2.4 ± 0.5 1.4 ± 0.2 0.2 ± 0.5 work distributions convergence plot
RUN3607 PET-UNK-29afea89-2_1 molecule RUB-POS-1325a9ea-4_1 molecule 1.0 ± 0.3 1.1 ± 0.2 0.1 ± 0.3 work distributions convergence plot
RUN3981 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-3_1 molecule 0.3 ± 0.2 0.8 ± 0.2 0.1 ± 0.2 work distributions convergence plot
RUN3982 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-3_2 molecule 0.6 ± 0.4 0.8 ± 0.2 0.1 ± 0.4 work distributions convergence plot
RUN3984 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-3_4 molecule 0.7 ± 0.3 0.8 ± 0.2 0.1 ± 0.4 work distributions convergence plot
RUN3983 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-3_3 molecule 4.7 ± 0.3 0.8 ± 0.2 0.1 ± 0.3 work distributions convergence plot
RUN3962 PET-UNK-29afea89-2_1 molecule MAT-POS-e6dd326d-13_1 molecule 0.7 ± 0.4 1.2 ± 0.2 0.1 ± 0.5 work distributions convergence plot
RUN3965 PET-UNK-29afea89-2_1 molecule MAT-POS-e6dd326d-13_2 molecule 3.6 ± 0.6 1.2 ± 0.2 0.1 ± 0.6 work distributions convergence plot
RUN1466 PET-UNK-29afea89-2_1 molecule EDG-MED-971238d3-1_1 molecule 1.6 ± 0.3 1.5 ± 0.2 0.1 ± 0.3 work distributions convergence plot
RUN1957 PET-UNK-29afea89-2_1 molecule ALP-UNI-3735e77e-1_2 molecule 1.4 ± 0.5 1.7 ± 0.2 0.1 ± 0.5 work distributions convergence plot
RUN1956 PET-UNK-29afea89-2_1 molecule ALP-UNI-3735e77e-1_1 molecule 3.0 ± 0.4 1.7 ± 0.2 0.1 ± 0.4 work distributions convergence plot
RUN3555 PET-UNK-29afea89-2_1 molecule ALP-UNI-8d415491-5_1 molecule 0.8 ± 0.2 1.1 ± 0.2 0.1 ± 0.3 work distributions convergence plot
RUN3556 PET-UNK-29afea89-2_1 molecule ALP-UNI-8d415491-5_2 molecule 1.4 ± 0.2 1.1 ± 0.2 0.1 ± 0.3 work distributions convergence plot
RUN1974 PET-UNK-29afea89-2_1 molecule RAL-THA-2d450e86-10_1 molecule 1.9 ± 0.4 1.8 ± 0.2 0.1 ± 0.4 work distributions convergence plot
RUN1982 PET-UNK-29afea89-2_1 molecule RAL-THA-2d450e86-17_1 molecule 1.0 ± 0.4 1.0 ± 0.2 0.1 ± 0.5 work distributions convergence plot
RUN3986 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-4_1 molecule −0.3 ± 0.2 0.6 ± 0.2 0.1 ± 0.3 work distributions convergence plot
RUN3988 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-4_3 molecule 1.1 ± 0.5 0.6 ± 0.2 0.1 ± 0.5 work distributions convergence plot
RUN3985 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-4_2 molecule 2.1 ± 0.3 0.6 ± 0.2 0.1 ± 0.3 work distributions convergence plot
RUN3987 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-4_4 molecule 2.9 ± 0.2 0.6 ± 0.2 0.1 ± 0.3 work distributions convergence plot
RUN2026 PET-UNK-29afea89-2_1 molecule RAL-THA-05e671eb-10_1 molecule 0.2 ± 0.5 0.5 ± 0.2 0.1 ± 0.5 work distributions convergence plot
RUN2027 PET-UNK-29afea89-2_1 molecule RAL-THA-05e671eb-10_2 molecule 1.2 ± 0.4 0.5 ± 0.2 0.1 ± 0.5 work distributions convergence plot
RUN1932 PET-UNK-29afea89-2_1 molecule EDJ-MED-4c7486ba-9_1 molecule 1.9 ± 0.7 1.9 ± 0.2 0.1 ± 0.7 work distributions convergence plot
RUN4612 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-10_1 molecule 1.9 ± 0.2 2.1 ± 0.2 0.0 ± 0.3 work distributions convergence plot
RUN4613 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-10_2 molecule 3.0 ± 0.3 2.1 ± 0.2 0.0 ± 0.3 work distributions convergence plot
RUN3593 PET-UNK-29afea89-2_1 molecule JIN-POS-6dc588a4-11_1 molecule 1.7 ± 0.3 1.7 ± 0.2 0.0 ± 0.3 work distributions convergence plot
RUN3598 PET-UNK-29afea89-2_1 molecule MAT-POS-932d1078-4_1 molecule 2.2 ± 0.3 2.2 ± 0.2 0.0 ± 0.3 work distributions convergence plot
RUN1975 PET-UNK-29afea89-2_1 molecule RAL-THA-2d450e86-9_1 molecule 1.9 ± 0.5 1.9 ± 0.2 0.0 ± 0.5 work distributions convergence plot
Last updated 2021-06-04T18:13:56.580002+00:00
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