Retrospective Transformations

retrospective transformations plot - all transformations retrospective transformations plot - reliable transformations retrospective transformations plot - no racemates
Showing 1 through 64 of 4274
RUN Initial microstate Final microstate ΔΔG / kcal M-1 ΔΔGexp / kcal M-1 |ΔΔG-ΔΔGexp| / kcal M-1 Work distribution Convergence
RUN1278 MAT-POS-b3e365b9-1_1 molecule ALP-POS-ce760d3f-8_1 molecule −2.8 ± 0.2 3.8 ± 0.2 6.1 ± 0.3 work distributions convergence plot
RUN1280 MAT-POS-b3e365b9-1_1 molecule ALP-POS-ce760d3f-8_2 molecule −1.1 ± 0.3 3.8 ± 0.2 6.1 ± 0.3 work distributions convergence plot
RUN33 MAT-POS-b3e365b9-1_1 molecule PET-UNK-c9c1e0d8-3_2 molecule −4.2 ± 0.3 1.2 ± 0.2 5.2 ± 0.4 work distributions convergence plot
RUN35 MAT-POS-b3e365b9-1_1 molecule PET-UNK-c9c1e0d8-3_1 molecule −3.6 ± 0.2 1.2 ± 0.2 5.2 ± 0.2 work distributions convergence plot
RUN146 MAT-POS-b3e365b9-1_1 molecule MAT-POS-bb423b95-7_1 molecule −0.9 ± 0.2 3.3 ± 0.2 4.1 ± 0.3 work distributions convergence plot
RUN249 MAT-POS-b3e365b9-1_1 molecule ALP-POS-477dc5b7-3_1 molecule −0.9 ± 0.2 3.4 ± 0.2 4.1 ± 0.3 work distributions convergence plot
RUN269 MAT-POS-b3e365b9-1_1 molecule ALP-POS-477dc5b7-3_2 molecule −0.2 ± 0.4 3.4 ± 0.2 4.1 ± 0.4 work distributions convergence plot
RUN128 MAT-POS-b3e365b9-1_1 molecule MAT-POS-9ff17035-1_2 molecule 0.1 ± 0.5 3.8 ± 0.2 3.6 ± 0.5 work distributions convergence plot
RUN127 MAT-POS-b3e365b9-1_1 molecule MAT-POS-9ff17035-1_1 molecule 0.2 ± 0.4 3.8 ± 0.2 3.6 ± 0.4 work distributions convergence plot
RUN241 MAT-POS-b3e365b9-1_1 molecule EDJ-MED-e4b030d8-3_1 molecule −0.34 ± 0.09 3.0 ± 0.2 3.3 ± 0.2 work distributions convergence plot
RUN298 MAT-POS-b3e365b9-1_1 molecule MAR-UCB-f313ec4d-3_1 molecule 0.8 ± 0.4 3.9 ± 0.2 3.1 ± 0.5 work distributions convergence plot
RUN147 MAT-POS-b3e365b9-1_1 molecule ALP-POS-f13221e1-2_1 molecule −0.3 ± 0.3 2.6 ± 0.2 2.9 ± 0.4 work distributions convergence plot
RUN1219 MAT-POS-b3e365b9-1_1 molecule VLA-UCB-29506327-1_1 molecule −1.3 ± 0.3 1.3 ± 0.2 2.6 ± 0.3 work distributions convergence plot
RUN305 MAT-POS-b3e365b9-1_1 molecule EDJ-MED-50011917-1_1 molecule −0.4 ± 0.4 2.1 ± 0.2 2.2 ± 0.4 work distributions convergence plot
RUN317 MAT-POS-b3e365b9-1_1 molecule EDJ-MED-50011917-1_2 molecule 0.2 ± 0.3 2.1 ± 0.2 2.2 ± 0.3 work distributions convergence plot
RUN101 MAT-POS-b3e365b9-1_1 molecule MAT-POS-9ff17035-2_1 molecule −0.6 ± 0.4 1.6 ± 0.2 2.2 ± 0.4 work distributions convergence plot
RUN36 MAT-POS-b3e365b9-1_1 molecule PET-UNK-c9c1e0d8-4_2 molecule −1.2 ± 0.3 1.3 ± 0.2 2.1 ± 0.3 work distributions convergence plot
RUN31 MAT-POS-b3e365b9-1_1 molecule PET-UNK-c9c1e0d8-4_1 molecule 0.3 ± 0.3 1.3 ± 0.2 2.1 ± 0.3 work distributions convergence plot
RUN304 MAT-POS-b3e365b9-1_1 molecule MAT-POS-8a69d52e-3_1 molecule 1.5 ± 0.3 3.5 ± 0.2 2.0 ± 0.3 work distributions convergence plot
RUN252 MAT-POS-b3e365b9-1_1 molecule EDJ-MED-e4b030d8-8_1 molecule −0.06 ± 0.08 1.9 ± 0.2 2.0 ± 0.2 work distributions convergence plot
RUN253 MAT-POS-b3e365b9-1_1 molecule PET-UNK-372a2f82-1_1 molecule 0.2 ± 0.3 2.1 ± 0.2 2.0 ± 0.4 work distributions convergence plot
RUN41 MAT-POS-b3e365b9-1_1 molecule PET-UNK-c9c1e0d8-2_1 molecule 0.6 ± 0.3 2.5 ± 0.2 1.9 ± 0.3 work distributions convergence plot
RUN207 MAT-POS-b3e365b9-1_1 molecule LON-WEI-4d77710c-44_1 molecule 5.0 ± 0.4 3.2 ± 0.2 1.8 ± 0.5 work distributions convergence plot
RUN186 MAT-POS-b3e365b9-1_1 molecule LON-WEI-4d77710c-51_1 molecule 4.9 ± 0.5 3.1 ± 0.2 1.8 ± 0.5 work distributions convergence plot
RUN223 MAT-POS-b3e365b9-1_1 molecule MAT-POS-afd4d4fd-2_1 molecule 1.9 ± 0.4 3.4 ± 0.2 1.5 ± 0.4 work distributions convergence plot
RUN222 MAT-POS-b3e365b9-1_1 molecule EDJ-MED-e4b030d8-13_1 molecule −0.77 ± 0.10 0.4 ± 0.2 1.2 ± 0.2 work distributions convergence plot
RUN1017 MAT-POS-b3e365b9-1_1 molecule MAT-POS-8d5af1ef-1_1 molecule −0.2 ± 0.3 1.2 ± 0.2 1.1 ± 0.4 work distributions convergence plot
RUN991 MAT-POS-b3e365b9-1_1 molecule MAT-POS-8d5af1ef-1_2 molecule 2.1 ± 0.4 1.2 ± 0.2 1.1 ± 0.4 work distributions convergence plot
RUN306 MAT-POS-b3e365b9-1_1 molecule MAT-POS-8a69d52e-7_1 molecule 0.4 ± 0.3 1.5 ± 0.2 1.1 ± 0.3 work distributions convergence plot
RUN248 MAT-POS-b3e365b9-1_1 molecule EDJ-MED-e4b030d8-11_1 molecule −0.94 ± 0.05 0.1 ± 0.2 1.0 ± 0.2 work distributions convergence plot
RUN262 MAT-POS-b3e365b9-1_1 molecule MAT-POS-8e4737f4-1_1 molecule 2.0 ± 0.3 2.9 ± 0.2 1.0 ± 0.4 work distributions convergence plot
RUN236 MAT-POS-b3e365b9-1_1 molecule ALP-POS-477dc5b7-2_1 molecule 0.9 ± 0.3 0.4 ± 0.2 1.0 ± 0.3 work distributions convergence plot
RUN216 MAT-POS-b3e365b9-1_1 molecule ALP-POS-477dc5b7-2_2 molecule 3.6 ± 0.3 0.4 ± 0.2 1.0 ± 0.3 work distributions convergence plot
RUN1198 MAT-POS-b3e365b9-1_1 molecule ALP-POS-696356e4-1_1 molecule −0.28 ± 0.04 1.0 ± 0.2 0.9 ± 0.2 work distributions convergence plot
RUN1170 MAT-POS-b3e365b9-1_1 molecule ALP-POS-696356e4-1_2 molecule 2.1 ± 0.2 1.0 ± 0.2 0.9 ± 0.3 work distributions convergence plot
RUN297 MAT-POS-b3e365b9-1_1 molecule MAT-POS-8a69d52e-2_1 molecule 1.8 ± 0.3 0.9 ± 0.2 0.9 ± 0.3 work distributions convergence plot
RUN182 MAT-POS-b3e365b9-1_1 molecule MAT-POS-bbbbc21a-3_1 molecule 0.4 ± 0.3 1.2 ± 0.2 0.8 ± 0.3 work distributions convergence plot
RUN1247 MAT-POS-b3e365b9-1_1 molecule MAT-POS-23a8a11a-1_1 molecule −0.7 ± 0.3 0.1 ± 0.2 0.8 ± 0.3 work distributions convergence plot
RUN40 MAT-POS-b3e365b9-1_1 molecule MAT-POS-3b92565d-1_1 molecule 0.5 ± 0.2 1.3 ± 0.2 0.7 ± 0.3 work distributions convergence plot
RUN251 MAT-POS-b3e365b9-1_1 molecule PET-UNK-3c72d439-1_1 molecule 1.2 ± 0.3 1.9 ± 0.2 0.7 ± 0.3 work distributions convergence plot
RUN108 MAT-POS-b3e365b9-1_1 molecule MAT-POS-9ff17035-3_1 molecule 0.6 ± 0.5 1.2 ± 0.2 0.7 ± 0.5 work distributions convergence plot
RUN16 MAT-POS-b3e365b9-1_1 molecule EDJ-MED-00c1612e-1_1 molecule 0.5 ± 0.2 1.1 ± 0.2 0.6 ± 0.3 work distributions convergence plot
RUN244 MAT-POS-b3e365b9-1_1 molecule MAT-POS-11b63608-1_1 molecule 0.11 ± 0.05 1.1 ± 0.2 0.6 ± 0.2 work distributions convergence plot
RUN208 MAT-POS-b3e365b9-1_1 molecule MAT-POS-11b63608-1_2 molecule 2.8 ± 0.2 1.1 ± 0.2 0.6 ± 0.3 work distributions convergence plot
RUN243 MAT-POS-b3e365b9-1_1 molecule ALP-POS-477dc5b7-1_1 molecule 0.6 ± 0.3 0.5 ± 0.2 0.5 ± 0.3 work distributions convergence plot
RUN242 MAT-POS-b3e365b9-1_1 molecule ALP-POS-477dc5b7-1_2 molecule 3.3 ± 0.2 0.5 ± 0.2 0.5 ± 0.3 work distributions convergence plot
RUN159 MAT-POS-b3e365b9-1_1 molecule LON-WEI-4d77710c-39_2 molecule 3.5 ± 0.3 3.4 ± 0.2 0.5 ± 0.3 work distributions convergence plot
RUN185 MAT-POS-b3e365b9-1_1 molecule LON-WEI-4d77710c-39_1 molecule 5.0 ± 0.3 3.4 ± 0.2 0.5 ± 0.3 work distributions convergence plot
RUN234 MAT-POS-b3e365b9-1_1 molecule EDJ-MED-e4b030d8-2_1 molecule −0.07 ± 0.04 0.3 ± 0.2 0.4 ± 0.2 work distributions convergence plot
RUN125 MAT-POS-b3e365b9-1_1 molecule EDJ-MED-c314995a-1_1 molecule 0.0 ± 0.5 0.4 ± 0.2 0.4 ± 0.5 work distributions convergence plot
RUN43 MAT-POS-b3e365b9-1_1 molecule ALP-POS-3b848b35-2_1 molecule −0.2 ± 0.4 0.4 ± 0.2 0.3 ± 0.4 work distributions convergence plot
RUN37 MAT-POS-b3e365b9-1_1 molecule ALP-POS-3b848b35-2_2 molecule 0.5 ± 0.3 0.4 ± 0.2 0.3 ± 0.4 work distributions convergence plot
RUN500 MAT-POS-b3e365b9-1_1 molecule MAT-POS-53907a1c-3_2 molecule −0.3 ± 0.6 −0.5 ± 0.2 0.3 ± 0.6 work distributions convergence plot
RUN492 MAT-POS-b3e365b9-1_1 molecule MAT-POS-53907a1c-3_1 molecule −0.2 ± 0.7 −0.5 ± 0.2 0.3 ± 0.7 work distributions convergence plot
RUN131 MAT-POS-b3e365b9-1_1 molecule MAT-POS-f7918075-2_1 molecule 0.5 ± 0.2 1.0 ± 0.2 0.2 ± 0.3 work distributions convergence plot
RUN132 MAT-POS-b3e365b9-1_1 molecule MAT-POS-f7918075-2_2 molecule 2.4 ± 0.3 1.0 ± 0.2 0.2 ± 0.3 work distributions convergence plot
RUN117 MAT-POS-b3e365b9-1_1 molecule VLA-UCB-1dbca3b4-15_1 molecule 0.00 ± 0.02 0.6 ± 0.2 0.1 ± 0.2 work distributions convergence plot
RUN118 MAT-POS-b3e365b9-1_1 molecule VLA-UCB-1dbca3b4-15_2 molecule 2.6 ± 0.3 0.6 ± 0.2 0.1 ± 0.3 work distributions convergence plot
RUN134 MAT-POS-b3e365b9-1_1 molecule ALP-POS-f13221e1-3_1 molecule 3.0 ± 0.3 3.0 ± 0.2 0.1 ± 0.3 work distributions convergence plot
RUN341 MAT-POS-b3e365b9-1_1 molecule FRA-DIA-c7e803f4-1_2 molecule 1.9 ± 0.2 2.1 ± 0.2 0.0 ± 0.3 work distributions convergence plot
RUN338 MAT-POS-b3e365b9-1_1 molecule FRA-DIA-c7e803f4-1_1 molecule 2.4 ± 0.2 2.1 ± 0.2 0.0 ± 0.3 work distributions convergence plot
RUN9 MAT-POS-b3e365b9-1_1 molecule ADA-UCB-6c2cb422-1_1 molecule 1.0 ± 0.3 1.0 ± 0.2 0.0 ± 0.3 work distributions convergence plot
RUN218 MAT-POS-b3e365b9-1_1 molecule MAT-POS-b3e365b9-1_1 molecule 0.01 ± 0.03 0.0 ± 0.2 0.0 ± 0.2 work distributions convergence plot
RUN416 MAT-POS-b3e365b9-1_1 molecule MAT-POS-0c8fa4a7-1_1 molecule 0.3 ± 0.2 0.3 ± 0.2 0.0 ± 0.3 work distributions convergence plot
Last updated 2021-01-31T08:31:34.705671+00:00
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