Retrospective Transformations

retrospective transformations plot - all transformations retrospective transformations plot - reliable transformations retrospective transformations plot - no racemates
Showing 101 through 200 of 5077
RUN Initial microstate Final microstate ΔΔG / kcal M-1 ΔΔGexp / kcal M-1 |ΔΔG-ΔΔGexp| / kcal M-1 Work distribution Convergence
RUN1158 PET-UNK-29afea89-2_1 molecule JOH-UNI-f51e3bbc-1_1 molecule 1.2 ± 0.3 4.2 ± 0.2 5.0 ± 0.4 work distributions convergence plot
RUN3281 PET-UNK-29afea89-2_1 molecule MAT-POS-78e1d523-2_2 molecule −1.7 ± 0.1 3.5 ± 0.2 5.0 ± 0.2 work distributions convergence plot
RUN3280 PET-UNK-29afea89-2_1 molecule MAT-POS-78e1d523-2_1 molecule −0.9 ± 0.2 3.5 ± 0.2 5.0 ± 0.3 work distributions convergence plot
RUN285 PET-UNK-29afea89-2_1 molecule EDJ-MED-e4b030d8-3_1 molecule −1.7 ± 0.4 3.3 ± 0.2 5.0 ± 0.4 work distributions convergence plot
RUN2365 PET-UNK-29afea89-2_1 molecule EDG-MED-5d232de5-2_1 molecule 9.1 ± 0.4 4.2 ± 0.2 4.9 ± 0.5 work distributions convergence plot
RUN280 PET-UNK-29afea89-2_1 molecule MAT-POS-bbbbc21a-3_1 molecule −3.2 ± 0.1 1.7 ± 0.2 4.9 ± 0.2 work distributions convergence plot
RUN465 PET-UNK-29afea89-2_1 molecule ALP-POS-64a710fa-2_1 molecule −0.6 ± 0.4 4.2 ± 0.2 4.8 ± 0.4 work distributions convergence plot
RUN4624 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-15_1 molecule −0.9 ± 0.3 4.2 ± 0.2 4.8 ± 0.4 work distributions convergence plot
RUN4626 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-15_2 molecule 0.1 ± 0.3 4.2 ± 0.2 4.8 ± 0.3 work distributions convergence plot
RUN310 PET-UNK-29afea89-2_1 molecule MAT-POS-173a45da-1_1 molecule −2.9 ± 0.2 1.9 ± 0.2 4.8 ± 0.3 work distributions convergence plot
RUN281 PET-UNK-29afea89-2_1 molecule MAT-POS-11b63608-1_1 molecule −3.8 ± 0.5 1.4 ± 0.2 4.8 ± 0.5 work distributions convergence plot
RUN282 PET-UNK-29afea89-2_1 molecule MAT-POS-11b63608-1_2 molecule −1.6 ± 0.2 1.4 ± 0.2 4.8 ± 0.3 work distributions convergence plot
RUN1173 PET-UNK-29afea89-2_1 molecule ALP-UNI-4b8a177c-1_1 molecule −1.0 ± 0.3 4.2 ± 0.2 4.8 ± 0.3 work distributions convergence plot
RUN1174 PET-UNK-29afea89-2_1 molecule ALP-UNI-4b8a177c-1_2 molecule 3.3 ± 0.4 4.2 ± 0.2 4.8 ± 0.5 work distributions convergence plot
RUN2280 PET-UNK-29afea89-2_1 molecule MAT-POS-1f3f1a6f-5_2 molecule −2.0 ± 0.5 2.7 ± 0.2 4.7 ± 0.5 work distributions convergence plot
RUN2279 PET-UNK-29afea89-2_1 molecule MAT-POS-1f3f1a6f-5_1 molecule −1.8 ± 0.4 2.7 ± 0.2 4.7 ± 0.4 work distributions convergence plot
RUN2375 PET-UNK-29afea89-2_1 molecule ALP-POS-2da19ca7-2_1 molecule −1.2 ± 0.3 3.8 ± 0.2 4.6 ± 0.3 work distributions convergence plot
RUN2376 PET-UNK-29afea89-2_1 molecule ALP-POS-2da19ca7-2_2 molecule −0.1 ± 0.2 3.8 ± 0.2 4.6 ± 0.3 work distributions convergence plot
RUN2262 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-9_2 molecule −1.9 ± 0.4 3.0 ± 0.2 4.6 ± 0.4 work distributions convergence plot
RUN2261 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-9_1 molecule −1.1 ± 0.3 3.0 ± 0.2 4.6 ± 0.3 work distributions convergence plot
RUN3944 PET-UNK-29afea89-2_1 molecule MAT-POS-e6dd326d-4_2 molecule −2.7 ± 0.1 2.3 ± 0.2 4.6 ± 0.2 work distributions convergence plot
RUN3943 PET-UNK-29afea89-2_1 molecule MAT-POS-e6dd326d-4_1 molecule −0.7 ± 0.3 2.3 ± 0.2 4.6 ± 0.3 work distributions convergence plot
RUN2393 PET-UNK-29afea89-2_1 molecule MAT-POS-f9802937-2_2 molecule −1.6 ± 0.4 3.3 ± 0.2 4.5 ± 0.4 work distributions convergence plot
RUN2391 PET-UNK-29afea89-2_1 molecule MAT-POS-f9802937-2_1 molecule 0.0 ± 0.3 3.3 ± 0.2 4.5 ± 0.3 work distributions convergence plot
RUN226 PET-UNK-29afea89-2_1 molecule LON-WEI-4d77710c-39_1 molecule −1.1 ± 0.2 3.7 ± 0.2 4.5 ± 0.3 work distributions convergence plot
RUN228 PET-UNK-29afea89-2_1 molecule LON-WEI-4d77710c-39_2 molecule −0.3 ± 0.1 3.7 ± 0.2 4.5 ± 0.2 work distributions convergence plot
RUN365 PET-UNK-29afea89-2_1 molecule MAT-POS-8a69d52e-3_1 molecule −0.7 ± 0.4 3.8 ± 0.2 4.5 ± 0.4 work distributions convergence plot
RUN1969 PET-UNK-29afea89-2_1 molecule RAL-THA-2d450e86-4_1 molecule −0.5 ± 0.3 4.0 ± 0.2 4.5 ± 0.3 work distributions convergence plot
RUN1215 PET-UNK-29afea89-2_1 molecule EDJ-MED-eff36d94-1_1 molecule −0.3 ± 0.2 4.2 ± 0.2 4.5 ± 0.3 work distributions convergence plot
RUN1853 PET-UNK-29afea89-2_1 molecule EDJ-MED-92e193ae-2_1 molecule −0.2 ± 0.4 4.2 ± 0.2 4.5 ± 0.4 work distributions convergence plot
RUN2236 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-2_3 molecule −2.8 ± 0.3 2.5 ± 0.2 4.4 ± 0.3 work distributions convergence plot
RUN2241 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-2_7 molecule −2.3 ± 0.4 2.5 ± 0.2 4.4 ± 0.4 work distributions convergence plot
RUN2237 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-2_4 molecule −1.8 ± 0.2 2.5 ± 0.2 4.4 ± 0.3 work distributions convergence plot
RUN2240 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-2_6 molecule −1.4 ± 0.3 2.5 ± 0.2 4.4 ± 0.4 work distributions convergence plot
RUN2239 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-2_5 molecule −1.1 ± 0.2 2.5 ± 0.2 4.4 ± 0.3 work distributions convergence plot
RUN2238 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-2_2 molecule −0.9 ± 0.4 2.5 ± 0.2 4.4 ± 0.4 work distributions convergence plot
RUN2235 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-2_1 molecule −0.8 ± 0.4 2.5 ± 0.2 4.4 ± 0.4 work distributions convergence plot
RUN2242 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-2_8 molecule 0.2 ± 0.6 2.5 ± 0.2 4.4 ± 0.6 work distributions convergence plot
RUN277 PET-UNK-29afea89-2_1 molecule MAT-POS-b3e365b9-2_1 molecule −0.6 ± 0.1 3.8 ± 0.2 4.4 ± 0.2 work distributions convergence plot
RUN2256 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-6_1 molecule −2.1 ± 0.3 2.7 ± 0.2 4.4 ± 0.3 work distributions convergence plot
RUN2258 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-6_2 molecule −0.9 ± 0.4 2.7 ± 0.2 4.4 ± 0.4 work distributions convergence plot
RUN1182 PET-UNK-29afea89-2_1 molecule ALP-POS-c3a96089-2_1 molecule −0.2 ± 0.6 4.2 ± 0.2 4.4 ± 0.6 work distributions convergence plot
RUN1469 PET-UNK-29afea89-2_1 molecule EDG-MED-971238d3-4_1 molecule −0.6 ± 0.3 3.8 ± 0.2 4.3 ± 0.4 work distributions convergence plot
RUN3490 PET-UNK-29afea89-2_1 molecule MAT-POS-a13804f0-4_1 molecule −3.6 ± 0.2 1.1 ± 0.2 4.3 ± 0.2 work distributions convergence plot
RUN3491 PET-UNK-29afea89-2_1 molecule MAT-POS-a13804f0-4_2 molecule −1.9 ± 0.2 1.1 ± 0.2 4.3 ± 0.2 work distributions convergence plot
RUN2268 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-13_2 molecule −3.0 ± 0.3 2.1 ± 0.2 4.3 ± 0.4 work distributions convergence plot
RUN2267 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-13_1 molecule −2.9 ± 0.3 2.1 ± 0.2 4.3 ± 0.3 work distributions convergence plot
RUN2271 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-13_5 molecule −1.7 ± 0.5 2.1 ± 0.2 4.3 ± 0.5 work distributions convergence plot
RUN2274 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-13_8 molecule −1.7 ± 0.5 2.1 ± 0.2 4.3 ± 0.5 work distributions convergence plot
RUN2270 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-13_4 molecule −1.1 ± 0.4 2.1 ± 0.2 4.3 ± 0.5 work distributions convergence plot
RUN2273 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-13_7 molecule −1.0 ± 0.2 2.1 ± 0.2 4.3 ± 0.3 work distributions convergence plot
RUN2269 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-13_3 molecule 0.4 ± 0.3 2.1 ± 0.2 4.3 ± 0.4 work distributions convergence plot
RUN2272 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-13_6 molecule 3.5 ± 0.4 2.1 ± 0.2 4.3 ± 0.4 work distributions convergence plot
RUN2275 PET-UNK-29afea89-2_1 molecule MAT-POS-1f3f1a6f-1_2 molecule −2.5 ± 0.3 2.2 ± 0.2 4.3 ± 0.4 work distributions convergence plot
RUN2276 PET-UNK-29afea89-2_1 molecule MAT-POS-1f3f1a6f-1_1 molecule 2.1 ± 0.4 2.2 ± 0.2 4.3 ± 0.4 work distributions convergence plot
RUN4161 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-40_1 molecule −4.3 ± 0.1 0.4 ± 0.2 4.3 ± 0.2 work distributions convergence plot
RUN4162 PET-UNK-29afea89-2_1 molecule MAT-POS-4223bc15-40_2 molecule 2.8 ± 0.4 0.4 ± 0.2 4.3 ± 0.4 work distributions convergence plot
RUN330 PET-UNK-29afea89-2_1 molecule MAR-UCB-f313ec4d-6_1 molecule −1.8 ± 0.5 2.5 ± 0.2 4.3 ± 0.5 work distributions convergence plot
RUN370 PET-UNK-29afea89-2_1 molecule EDJ-MED-50011917-1_1 molecule −2.2 ± 0.3 2.4 ± 0.2 4.3 ± 0.3 work distributions convergence plot
RUN371 PET-UNK-29afea89-2_1 molecule EDJ-MED-50011917-1_2 molecule −1.4 ± 0.3 2.4 ± 0.2 4.3 ± 0.4 work distributions convergence plot
RUN2703 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-22_2 molecule −2.3 ± 0.1 2.8 ± 0.2 4.2 ± 0.2 work distributions convergence plot
RUN2704 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-22_3 molecule 0.2 ± 0.2 2.8 ± 0.2 4.2 ± 0.2 work distributions convergence plot
RUN2702 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-22_1 molecule 0.8 ± 0.3 2.8 ± 0.2 4.2 ± 0.3 work distributions convergence plot
RUN2705 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-22_4 molecule 1.2 ± 0.2 2.8 ± 0.2 4.2 ± 0.2 work distributions convergence plot
RUN4452 PET-UNK-29afea89-2_1 molecule MAT-POS-ec6d90b7-2_1 molecule −0.0 ± 0.4 4.2 ± 0.2 4.2 ± 0.5 work distributions convergence plot
RUN1091 PET-UNK-29afea89-2_1 molecule ERI-UCB-d6de1f3c-2_1 molecule −1.4 ± 0.3 2.8 ± 0.2 4.2 ± 0.4 work distributions convergence plot
RUN146 PET-UNK-29afea89-2_1 molecule MAT-POS-9ff17035-1_1 molecule −0.4 ± 0.3 4.1 ± 0.2 4.2 ± 0.4 work distributions convergence plot
RUN148 PET-UNK-29afea89-2_1 molecule MAT-POS-9ff17035-1_2 molecule 0.6 ± 0.1 4.1 ± 0.2 4.2 ± 0.2 work distributions convergence plot
RUN2250 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-5_2 molecule −1.8 ± 0.4 2.8 ± 0.2 4.2 ± 0.5 work distributions convergence plot
RUN2249 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-5_1 molecule 1.9 ± 0.3 2.8 ± 0.2 4.2 ± 0.3 work distributions convergence plot
RUN1168 PET-UNK-29afea89-2_1 molecule PET-UNK-8922bd3c-1_1 molecule −1.5 ± 0.2 2.6 ± 0.2 4.1 ± 0.3 work distributions convergence plot
RUN480 PET-UNK-29afea89-2_1 molecule MIC-UNK-91acba05-6_3 molecule −3.9 ± 0.3 1.0 ± 0.2 4.1 ± 0.4 work distributions convergence plot
RUN478 PET-UNK-29afea89-2_1 molecule MIC-UNK-91acba05-6_1 molecule −2.1 ± 0.3 1.0 ± 0.2 4.1 ± 0.3 work distributions convergence plot
RUN482 PET-UNK-29afea89-2_1 molecule MIC-UNK-91acba05-6_4 molecule −0.4 ± 0.6 1.0 ± 0.2 4.1 ± 0.6 work distributions convergence plot
RUN479 PET-UNK-29afea89-2_1 molecule MIC-UNK-91acba05-6_2 molecule 1.8 ± 0.3 1.0 ± 0.2 4.1 ± 0.4 work distributions convergence plot
RUN2397 PET-UNK-29afea89-2_1 molecule MAT-POS-f9802937-4_1 molecule −0.8 ± 0.3 3.3 ± 0.2 4.1 ± 0.3 work distributions convergence plot
RUN188 PET-UNK-29afea89-2_1 molecule ALP-POS-6747fa38-1_1 molecule −0.1 ± 0.1 4.0 ± 0.2 4.1 ± 0.2 work distributions convergence plot
RUN2399 PET-UNK-29afea89-2_1 molecule MAT-POS-f9802937-6_1 molecule −0.3 ± 0.3 3.8 ± 0.2 4.1 ± 0.3 work distributions convergence plot
RUN2660 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-12_3 molecule −2.1 ± 0.5 2.7 ± 0.2 4.1 ± 0.5 work distributions convergence plot
RUN2659 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-12_2 molecule −0.6 ± 0.4 2.7 ± 0.2 4.1 ± 0.5 work distributions convergence plot
RUN2658 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-12_1 molecule 0.3 ± 0.3 2.7 ± 0.2 4.1 ± 0.4 work distributions convergence plot
RUN2662 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-12_4 molecule 1.4 ± 0.4 2.7 ± 0.2 4.1 ± 0.5 work distributions convergence plot
RUN3496 PET-UNK-29afea89-2_1 molecule EDJ-MED-611d11e7-7_1 molecule 3.9 ± 0.3 −0.2 ± 0.2 4.0 ± 0.3 work distributions convergence plot
RUN2255 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-8_3 molecule −2.0 ± 0.3 2.4 ± 0.2 4.0 ± 0.3 work distributions convergence plot
RUN2252 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-8_2 molecule −1.8 ± 0.4 2.4 ± 0.2 4.0 ± 0.4 work distributions convergence plot
RUN2257 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-8_4 molecule −1.3 ± 0.3 2.4 ± 0.2 4.0 ± 0.3 work distributions convergence plot
RUN2251 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-8_1 molecule 1.5 ± 0.3 2.4 ± 0.2 4.0 ± 0.3 work distributions convergence plot
RUN2282 PET-UNK-29afea89-2_1 molecule MAT-POS-1f3f1a6f-3_2 molecule −2.1 ± 0.3 2.3 ± 0.2 4.0 ± 0.4 work distributions convergence plot
RUN2281 PET-UNK-29afea89-2_1 molecule MAT-POS-1f3f1a6f-3_1 molecule 1.8 ± 0.4 2.3 ± 0.2 4.0 ± 0.4 work distributions convergence plot
RUN2263 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-11_1 molecule −1.6 ± 0.5 2.8 ± 0.2 4.0 ± 0.5 work distributions convergence plot
RUN2264 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-11_2 molecule 1.1 ± 0.3 2.8 ± 0.2 4.0 ± 0.4 work distributions convergence plot
RUN3484 PET-UNK-29afea89-2_1 molecule MAT-POS-a13804f0-3_1 molecule −3.9 ± 0.2 0.1 ± 0.2 4.0 ± 0.3 work distributions convergence plot
RUN2291 PET-UNK-29afea89-2_1 molecule KAD-UNI-80f122c8-1_1 molecule −1.6 ± 0.4 2.8 ± 0.2 4.0 ± 0.5 work distributions convergence plot
RUN2292 PET-UNK-29afea89-2_1 molecule KAD-UNI-80f122c8-1_2 molecule 1.5 ± 0.3 2.8 ± 0.2 4.0 ± 0.4 work distributions convergence plot
RUN1404 PET-UNK-29afea89-2_1 molecule VLA-UCB-29506327-1_1 molecule −2.32 ± 0.09 1.6 ± 0.2 4.0 ± 0.2 work distributions convergence plot
RUN2243 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-3_1 molecule −2.4 ± 0.3 2.3 ± 0.2 4.0 ± 0.3 work distributions convergence plot
RUN2244 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-3_2 molecule −0.2 ± 0.5 2.3 ± 0.2 4.0 ± 0.5 work distributions convergence plot
RUN2246 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-3_4 molecule 0.1 ± 0.5 2.3 ± 0.2 4.0 ± 0.5 work distributions convergence plot
RUN2245 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-3_3 molecule 11.8 ± 0.2 2.3 ± 0.2 4.0 ± 0.3 work distributions convergence plot
RUN464 PET-UNK-29afea89-2_1 molecule ALP-POS-64a710fa-1_1 molecule −1.1 ± 0.3 2.8 ± 0.2 3.9 ± 0.3 work distributions convergence plot
Last updated 2021-06-04T18:13:56.580002+00:00
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