Retrospective Transformations

retrospective transformations plot - all transformations retrospective transformations plot - reliable transformations retrospective transformations plot - no racemates
Showing 301 through 400 of 5077
RUN Initial microstate Final microstate ΔΔG / kcal M-1 ΔΔGexp / kcal M-1 |ΔΔG-ΔΔGexp| / kcal M-1 Work distribution Convergence
RUN2730 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-27_7 molecule 1.5 ± 0.1 3.1 ± 0.2 3.2 ± 0.2 work distributions convergence plot
RUN2727 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-27_4 molecule 1.9 ± 0.2 3.1 ± 0.2 3.2 ± 0.3 work distributions convergence plot
RUN2723 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-27_2 molecule 2.0 ± 0.2 3.1 ± 0.2 3.2 ± 0.3 work distributions convergence plot
RUN2728 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-27_6 molecule 2.3 ± 0.4 3.1 ± 0.2 3.2 ± 0.4 work distributions convergence plot
RUN453 PET-UNK-29afea89-2_1 molecule FRA-DIA-c7e803f4-1_2 molecule −1.1 ± 0.3 2.4 ± 0.2 3.1 ± 0.3 work distributions convergence plot
RUN451 PET-UNK-29afea89-2_1 molecule FRA-DIA-c7e803f4-1_1 molecule 1.1 ± 0.4 2.4 ± 0.2 3.1 ± 0.4 work distributions convergence plot
RUN302 PET-UNK-29afea89-2_1 molecule PET-UNK-1901c25b-1_1 molecule −2.4 ± 0.5 0.7 ± 0.2 3.1 ± 0.5 work distributions convergence plot
RUN2818 PET-UNK-29afea89-2_1 molecule EDJ-MED-ee07cf00-8_1 molecule −0.2 ± 0.2 3.3 ± 0.2 3.1 ± 0.3 work distributions convergence plot
RUN2820 PET-UNK-29afea89-2_1 molecule EDJ-MED-ee07cf00-8_2 molecule 1.8 ± 0.1 3.3 ± 0.2 3.1 ± 0.2 work distributions convergence plot
RUN644 PET-UNK-29afea89-2_1 molecule ALP-POS-02c6a514-32_1 molecule −2.5 ± 0.3 0.9 ± 0.2 3.1 ± 0.4 work distributions convergence plot
RUN645 PET-UNK-29afea89-2_1 molecule ALP-POS-02c6a514-32_2 molecule −1.5 ± 0.4 0.9 ± 0.2 3.1 ± 0.5 work distributions convergence plot
RUN2396 PET-UNK-29afea89-2_1 molecule MAT-POS-f9802937-5_1 molecule −1.3 ± 0.4 1.8 ± 0.2 3.1 ± 0.4 work distributions convergence plot
RUN2151 PET-UNK-29afea89-2_1 molecule MAT-POS-fce787c2-6_1 molecule −1.4 ± 0.4 1.7 ± 0.2 3.1 ± 0.5 work distributions convergence plot
RUN2342 PET-UNK-29afea89-2_1 molecule EDJ-MED-d08626de-4_1 molecule 0.9 ± 0.3 3.9 ± 0.2 3.1 ± 0.3 work distributions convergence plot
RUN3562 PET-UNK-29afea89-2_1 molecule ALP-POS-a0a4abd7-1_2 molecule −1.0 ± 0.2 2.5 ± 0.2 3.1 ± 0.2 work distributions convergence plot
RUN3561 PET-UNK-29afea89-2_1 molecule ALP-POS-a0a4abd7-1_1 molecule 1.13 ± 0.06 2.5 ± 0.2 3.1 ± 0.2 work distributions convergence plot
RUN117 PET-UNK-29afea89-2_1 molecule PET-UNK-c9c1e0d8-3_1 molecule −1.7 ± 0.3 1.6 ± 0.2 3.1 ± 0.3 work distributions convergence plot
RUN121 PET-UNK-29afea89-2_1 molecule PET-UNK-c9c1e0d8-3_2 molecule −1.3 ± 0.2 1.6 ± 0.2 3.1 ± 0.3 work distributions convergence plot
RUN1460 PET-UNK-29afea89-2_1 molecule ALP-POS-ce760d3f-8_2 molecule 0.8 ± 0.4 4.1 ± 0.2 3.1 ± 0.4 work distributions convergence plot
RUN1457 PET-UNK-29afea89-2_1 molecule ALP-POS-ce760d3f-8_1 molecule 1.4 ± 0.1 4.1 ± 0.2 3.1 ± 0.2 work distributions convergence plot
RUN2849 PET-UNK-29afea89-2_1 molecule EDJ-MED-8c98ee63-1_1 molecule −0.54 ± 0.07 2.9 ± 0.2 3.1 ± 0.2 work distributions convergence plot
RUN2850 PET-UNK-29afea89-2_1 molecule EDJ-MED-8c98ee63-1_2 molecule 6.4 ± 0.3 2.9 ± 0.2 3.1 ± 0.3 work distributions convergence plot
RUN294 PET-UNK-29afea89-2_1 molecule ALP-POS-477dc5b7-1_1 molecule −2.4 ± 0.5 0.8 ± 0.2 3.1 ± 0.5 work distributions convergence plot
RUN296 PET-UNK-29afea89-2_1 molecule ALP-POS-477dc5b7-1_2 molecule −2.1 ± 0.5 0.8 ± 0.2 3.1 ± 0.5 work distributions convergence plot
RUN3488 PET-UNK-29afea89-2_1 molecule EDJ-MED-611d11e7-5_1 molecule −0.1 ± 0.2 3.0 ± 0.2 3.0 ± 0.3 work distributions convergence plot
RUN1979 PET-UNK-29afea89-2_1 molecule RAL-THA-2d450e86-14_1 molecule 3.9 ± 0.5 0.9 ± 0.2 3.0 ± 0.5 work distributions convergence plot
RUN1137 PET-UNK-29afea89-2_1 molecule BEN-BAS-c2bc0d80-6_1 molecule −2.0 ± 0.2 1.0 ± 0.2 3.0 ± 0.3 work distributions convergence plot
RUN662 PET-UNK-29afea89-2_1 molecule MIC-UNK-50cce87d-3_1 molecule −2.2 ± 0.3 0.8 ± 0.2 3.0 ± 0.3 work distributions convergence plot
RUN3355 PET-UNK-29afea89-2_1 molecule DAR-DIA-0587064e-10_1 molecule −1.0 ± 0.2 2.2 ± 0.2 3.0 ± 0.2 work distributions convergence plot
RUN3358 PET-UNK-29afea89-2_1 molecule DAR-DIA-0587064e-10_2 molecule −0.5 ± 0.1 2.2 ± 0.2 3.0 ± 0.2 work distributions convergence plot
RUN4777 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-6_2 molecule −0.3 ± 0.3 3.0 ± 0.2 2.9 ± 0.4 work distributions convergence plot
RUN4776 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-6_1 molecule 4.6 ± 0.5 3.0 ± 0.2 2.9 ± 0.5 work distributions convergence plot
RUN3164 PET-UNK-29afea89-2_1 molecule EDG-MED-70ae9412-1_2 molecule −1.2 ± 0.1 2.1 ± 0.2 2.9 ± 0.2 work distributions convergence plot
RUN3165 PET-UNK-29afea89-2_1 molecule EDG-MED-70ae9412-1_1 molecule 0.2 ± 0.3 2.1 ± 0.2 2.9 ± 0.4 work distributions convergence plot
RUN4602 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-8_2 molecule −0.4 ± 0.2 2.8 ± 0.2 2.9 ± 0.3 work distributions convergence plot
RUN4600 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-8_1 molecule 1.3 ± 0.3 2.8 ± 0.2 2.9 ± 0.4 work distributions convergence plot
RUN1999 PET-UNK-29afea89-2_1 molecule RAL-THA-2d450e86-34_1 molecule 1.0 ± 0.7 3.8 ± 0.2 2.9 ± 0.7 work distributions convergence plot
RUN1248 PET-UNK-29afea89-2_1 molecule RAL-THA-8416115c-1_2 molecule −1.9 ± 0.3 1.5 ± 0.2 2.8 ± 0.4 work distributions convergence plot
RUN1250 PET-UNK-29afea89-2_1 molecule RAL-THA-8416115c-1_4 molecule −1.5 ± 0.3 1.5 ± 0.2 2.8 ± 0.4 work distributions convergence plot
RUN1249 PET-UNK-29afea89-2_1 molecule RAL-THA-8416115c-1_3 molecule −0.2 ± 0.6 1.5 ± 0.2 2.8 ± 0.6 work distributions convergence plot
RUN1247 PET-UNK-29afea89-2_1 molecule RAL-THA-8416115c-1_1 molecule 1.1 ± 0.3 1.5 ± 0.2 2.8 ± 0.3 work distributions convergence plot
RUN3331 PET-UNK-29afea89-2_1 molecule PET-UNK-bb7ffe78-2_1 molecule −1.1 ± 0.2 1.7 ± 0.2 2.8 ± 0.2 work distributions convergence plot
RUN1963 PET-UNK-29afea89-2_1 molecule RAL-THA-2d450e86-1_1 molecule 0.2 ± 0.4 3.1 ± 0.2 2.8 ± 0.4 work distributions convergence plot
RUN2140 PET-UNK-29afea89-2_1 molecule MAT-POS-fce787c2-2_1 molecule 4.5 ± 0.3 1.7 ± 0.2 2.8 ± 0.4 work distributions convergence plot
RUN4594 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-4_2 molecule −0.8 ± 0.3 2.2 ± 0.2 2.8 ± 0.3 work distributions convergence plot
RUN4593 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-4_1 molecule −0.1 ± 0.2 2.2 ± 0.2 2.8 ± 0.3 work distributions convergence plot
RUN3931 PET-UNK-29afea89-2_1 molecule MAT-POS-96f51285-5_1 molecule −2.4 ± 0.3 0.8 ± 0.2 2.8 ± 0.3 work distributions convergence plot
RUN3934 PET-UNK-29afea89-2_1 molecule MAT-POS-96f51285-5_2 molecule 2.0 ± 0.2 0.8 ± 0.2 2.8 ± 0.3 work distributions convergence plot
RUN1986 PET-UNK-29afea89-2_1 molecule RAL-THA-2d450e86-19_1 molecule 0.6 ± 0.5 3.4 ± 0.2 2.7 ± 0.5 work distributions convergence plot
RUN301 PET-UNK-29afea89-2_1 molecule ALP-POS-477dc5b7-5_1 molecule 3.8 ± 0.2 1.1 ± 0.2 2.7 ± 0.3 work distributions convergence plot
RUN2363 PET-UNK-29afea89-2_1 molecule EDG-MED-5d232de5-1_1 molecule −1.9 ± 0.4 0.8 ± 0.2 2.7 ± 0.4 work distributions convergence plot
RUN1194 PET-UNK-29afea89-2_1 molecule BEN-DND-f2e727cd-4_2 molecule −0.3 ± 0.5 2.7 ± 0.2 2.7 ± 0.5 work distributions convergence plot
RUN1192 PET-UNK-29afea89-2_1 molecule BEN-DND-f2e727cd-4_1 molecule 0.8 ± 0.6 2.7 ± 0.2 2.7 ± 0.6 work distributions convergence plot
RUN3278 PET-UNK-29afea89-2_1 molecule LON-WEI-9739a092-9_1 molecule −1.0 ± 0.1 1.7 ± 0.2 2.7 ± 0.2 work distributions convergence plot
RUN3267 PET-UNK-29afea89-2_1 molecule LON-WEI-9739a092-3_1 molecule −1.0 ± 0.1 1.7 ± 0.2 2.7 ± 0.2 work distributions convergence plot
RUN4511 PET-UNK-29afea89-2_1 molecule MAT-POS-5f1400cf-1_6 molecule −1.3 ± 0.2 2.5 ± 0.2 2.7 ± 0.3 work distributions convergence plot
RUN4507 PET-UNK-29afea89-2_1 molecule MAT-POS-5f1400cf-1_2 molecule −0.4 ± 0.3 2.5 ± 0.2 2.7 ± 0.4 work distributions convergence plot
RUN4512 PET-UNK-29afea89-2_1 molecule MAT-POS-5f1400cf-1_7 molecule 0.5 ± 0.3 2.5 ± 0.2 2.7 ± 0.3 work distributions convergence plot
RUN4509 PET-UNK-29afea89-2_1 molecule MAT-POS-5f1400cf-1_4 molecule 0.7 ± 0.2 2.5 ± 0.2 2.7 ± 0.2 work distributions convergence plot
RUN4508 PET-UNK-29afea89-2_1 molecule MAT-POS-5f1400cf-1_3 molecule 1.1 ± 0.3 2.5 ± 0.2 2.7 ± 0.4 work distributions convergence plot
RUN4506 PET-UNK-29afea89-2_1 molecule MAT-POS-5f1400cf-1_1 molecule 1.1 ± 0.3 2.5 ± 0.2 2.7 ± 0.3 work distributions convergence plot
RUN4513 PET-UNK-29afea89-2_1 molecule MAT-POS-5f1400cf-1_8 molecule 2.4 ± 0.3 2.5 ± 0.2 2.7 ± 0.4 work distributions convergence plot
RUN4510 PET-UNK-29afea89-2_1 molecule MAT-POS-5f1400cf-1_5 molecule 4.2 ± 0.4 2.5 ± 0.2 2.7 ± 0.4 work distributions convergence plot
RUN1226 PET-UNK-29afea89-2_1 molecule ALP-POS-966f8da6-2_2 molecule −1.7 ± 0.3 1.4 ± 0.2 2.7 ± 0.3 work distributions convergence plot
RUN1225 PET-UNK-29afea89-2_1 molecule ALP-POS-966f8da6-2_1 molecule 1.7 ± 0.3 1.4 ± 0.2 2.7 ± 0.3 work distributions convergence plot
RUN3625 PET-UNK-29afea89-2_1 molecule MAT-POS-3ccb8ef6-1_1 molecule −1.9 ± 0.2 0.7 ± 0.2 2.7 ± 0.2 work distributions convergence plot
RUN2163 PET-UNK-29afea89-2_1 molecule MAT-POS-090737b9-1_2 molecule 2.5 ± 0.3 0.2 ± 0.2 2.7 ± 0.4 work distributions convergence plot
RUN2162 PET-UNK-29afea89-2_1 molecule MAT-POS-090737b9-1_1 molecule 6.5 ± 0.3 0.2 ± 0.2 2.7 ± 0.3 work distributions convergence plot
RUN1953 PET-UNK-29afea89-2_1 molecule ALP-POS-869ac754-2_2 molecule −0.8 ± 0.6 2.2 ± 0.2 2.6 ± 0.6 work distributions convergence plot
RUN1951 PET-UNK-29afea89-2_1 molecule ALP-POS-869ac754-2_1 molecule 1.4 ± 0.3 2.2 ± 0.2 2.6 ± 0.4 work distributions convergence plot
RUN3534 PET-UNK-29afea89-2_1 molecule MAT-POS-dd3ad2b5-2_2 molecule −2.1 ± 0.2 0.9 ± 0.2 2.6 ± 0.3 work distributions convergence plot
RUN3533 PET-UNK-29afea89-2_1 molecule MAT-POS-dd3ad2b5-2_1 molecule 0.71 ± 0.09 0.9 ± 0.2 2.6 ± 0.2 work distributions convergence plot
RUN4607 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-9_2 molecule 0.0 ± 0.2 3.1 ± 0.2 2.6 ± 0.3 work distributions convergence plot
RUN4606 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-9_1 molecule 3.8 ± 0.3 3.1 ± 0.2 2.6 ± 0.3 work distributions convergence plot
RUN4784 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-7_2 molecule 0.0 ± 0.2 2.9 ± 0.2 2.6 ± 0.3 work distributions convergence plot
RUN4780 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-7_1 molecule 1.3 ± 0.4 2.9 ± 0.2 2.6 ± 0.4 work distributions convergence plot
RUN3494 PET-UNK-29afea89-2_1 molecule EDJ-MED-611d11e7-8_1 molecule 0.9 ± 0.2 3.4 ± 0.2 2.6 ± 0.3 work distributions convergence plot
RUN3276 PET-UNK-29afea89-2_1 molecule LON-WEI-9739a092-10_1 molecule −1.3 ± 0.2 1.2 ± 0.2 2.6 ± 0.2 work distributions convergence plot
RUN2709 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-23_3 molecule −1.1 ± 0.1 2.3 ± 0.2 2.6 ± 0.2 work distributions convergence plot
RUN2708 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-23_4 molecule 0.78 ± 0.07 2.3 ± 0.2 2.6 ± 0.2 work distributions convergence plot
RUN2707 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-23_1 molecule 2.9 ± 0.1 2.3 ± 0.2 2.6 ± 0.2 work distributions convergence plot
RUN2706 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-23_2 molecule 3.4 ± 0.2 2.3 ± 0.2 2.6 ± 0.3 work distributions convergence plot
RUN2148 PET-UNK-29afea89-2_1 molecule MAT-POS-fce787c2-4_2 molecule −1.0 ± 0.4 1.9 ± 0.2 2.5 ± 0.4 work distributions convergence plot
RUN2147 PET-UNK-29afea89-2_1 molecule MAT-POS-fce787c2-4_1 molecule 1.5 ± 0.3 1.9 ± 0.2 2.5 ± 0.3 work distributions convergence plot
RUN1199 PET-UNK-29afea89-2_1 molecule BEN-DND-f2e727cd-6_2 molecule −1.4 ± 0.3 1.9 ± 0.2 2.5 ± 0.3 work distributions convergence plot
RUN1198 PET-UNK-29afea89-2_1 molecule BEN-DND-f2e727cd-6_1 molecule 0.2 ± 0.4 1.9 ± 0.2 2.5 ± 0.4 work distributions convergence plot
RUN1201 PET-UNK-29afea89-2_1 molecule BEN-DND-f2e727cd-6_4 molecule 0.8 ± 0.5 1.9 ± 0.2 2.5 ± 0.5 work distributions convergence plot
RUN1200 PET-UNK-29afea89-2_1 molecule BEN-DND-f2e727cd-6_3 molecule 2.6 ± 0.6 1.9 ± 0.2 2.5 ± 0.6 work distributions convergence plot
RUN2005 PET-UNK-29afea89-2_1 molecule RAL-THA-2d450e86-39_1 molecule 1.1 ± 0.6 3.6 ± 0.2 2.5 ± 0.6 work distributions convergence plot
RUN295 PET-UNK-29afea89-2_1 molecule EDJ-MED-e4b030d8-11_1 molecule −2.1 ± 0.3 0.4 ± 0.2 2.5 ± 0.3 work distributions convergence plot
RUN3173 PET-UNK-29afea89-2_1 molecule MAT-POS-fb82b63d-3_1 molecule −0.8 ± 0.1 2.1 ± 0.2 2.5 ± 0.2 work distributions convergence plot
RUN3175 PET-UNK-29afea89-2_1 molecule MAT-POS-fb82b63d-3_3 molecule −0.6 ± 0.1 2.1 ± 0.2 2.5 ± 0.2 work distributions convergence plot
RUN3176 PET-UNK-29afea89-2_1 molecule MAT-POS-fb82b63d-3_4 molecule 0.3 ± 0.1 2.1 ± 0.2 2.5 ± 0.2 work distributions convergence plot
RUN3174 PET-UNK-29afea89-2_1 molecule MAT-POS-fb82b63d-3_2 molecule 1.3 ± 0.1 2.1 ± 0.2 2.5 ± 0.2 work distributions convergence plot
RUN178 PET-UNK-29afea89-2_1 molecule MAT-POS-bb423b95-7_1 molecule 1.1 ± 0.2 3.6 ± 0.2 2.5 ± 0.3 work distributions convergence plot
RUN2218 PET-UNK-29afea89-2_1 molecule MAT-POS-de59a476-2_2 molecule −1.3 ± 0.5 1.5 ± 0.2 2.5 ± 0.6 work distributions convergence plot
RUN2217 PET-UNK-29afea89-2_1 molecule MAT-POS-de59a476-2_1 molecule 0.4 ± 0.3 1.5 ± 0.2 2.5 ± 0.4 work distributions convergence plot
RUN3594 PET-UNK-29afea89-2_1 molecule MAT-POS-932d1078-2_1 molecule 1.1 ± 0.1 3.6 ± 0.2 2.4 ± 0.2 work distributions convergence plot
RUN2965 PET-UNK-29afea89-2_1 molecule ALP-UNI-8e43a71e-8_2 molecule 0.22 ± 0.07 2.8 ± 0.2 2.4 ± 0.2 work distributions convergence plot
RUN2966 PET-UNK-29afea89-2_1 molecule ALP-UNI-8e43a71e-8_1 molecule 0.7 ± 0.5 2.8 ± 0.2 2.4 ± 0.5 work distributions convergence plot
Last updated 2021-06-04T18:13:56.580002+00:00
Generated by fah-xchem version 0.1.0+79.gd44a60c.dirty