Retrospective Transformations

retrospective transformations plot - all transformations retrospective transformations plot - reliable transformations retrospective transformations plot - no racemates
Showing 201 through 300 of 5077
RUN Initial microstate Final microstate ΔΔG / kcal M-1 ΔΔGexp / kcal M-1 |ΔΔG-ΔΔGexp| / kcal M-1 Work distribution Convergence
RUN2844 PET-UNK-29afea89-2_1 molecule EDJ-MED-ee07cf00-17_2 molecule −1.1 ± 0.3 3.2 ± 0.2 3.9 ± 0.3 work distributions convergence plot
RUN2843 PET-UNK-29afea89-2_1 molecule EDJ-MED-ee07cf00-17_1 molecule 2.6 ± 0.1 3.2 ± 0.2 3.9 ± 0.2 work distributions convergence plot
RUN3647 PET-UNK-29afea89-2_1 molecule RAL-THA-58fba2bc-1_1 molecule −0.6 ± 0.4 3.5 ± 0.2 3.9 ± 0.4 work distributions convergence plot
RUN3649 PET-UNK-29afea89-2_1 molecule RAL-THA-58fba2bc-1_2 molecule 0.0 ± 0.3 3.5 ± 0.2 3.9 ± 0.3 work distributions convergence plot
RUN2688 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-17_1 molecule −1.8 ± 0.2 2.4 ± 0.2 3.9 ± 0.2 work distributions convergence plot
RUN2689 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-17_2 molecule −0.05 ± 0.08 2.4 ± 0.2 3.9 ± 0.2 work distributions convergence plot
RUN4451 PET-UNK-29afea89-2_1 molecule MAT-POS-ec6d90b7-1_1 molecule 0.3 ± 0.3 4.1 ± 0.2 3.8 ± 0.3 work distributions convergence plot
RUN3272 PET-UNK-29afea89-2_1 molecule LON-WEI-9739a092-4_2 molecule −1.2 ± 0.2 3.0 ± 0.2 3.8 ± 0.2 work distributions convergence plot
RUN3270 PET-UNK-29afea89-2_1 molecule LON-WEI-9739a092-4_1 molecule 0.5 ± 0.2 3.0 ± 0.2 3.8 ± 0.3 work distributions convergence plot
RUN2277 PET-UNK-29afea89-2_1 molecule MAT-POS-1f3f1a6f-2_1 molecule −1.8 ± 0.4 2.3 ± 0.2 3.8 ± 0.4 work distributions convergence plot
RUN2278 PET-UNK-29afea89-2_1 molecule MAT-POS-1f3f1a6f-2_2 molecule −0.2 ± 0.3 2.3 ± 0.2 3.8 ± 0.3 work distributions convergence plot
RUN123 PET-UNK-29afea89-2_1 molecule PET-UNK-c9c1e0d8-4_2 molecule −2.5 ± 0.3 1.6 ± 0.2 3.8 ± 0.3 work distributions convergence plot
RUN122 PET-UNK-29afea89-2_1 molecule PET-UNK-c9c1e0d8-4_1 molecule −1.1 ± 0.3 1.6 ± 0.2 3.8 ± 0.3 work distributions convergence plot
RUN234 PET-UNK-29afea89-2_1 molecule LON-WEI-4d77710c-44_1 molecule −0.3 ± 0.1 3.5 ± 0.2 3.8 ± 0.2 work distributions convergence plot
RUN631 PET-UNK-29afea89-2_1 molecule VLA-UCB-34f3ed0c-11_1 molecule −0.4 ± 0.4 3.3 ± 0.2 3.7 ± 0.4 work distributions convergence plot
RUN2647 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-9_2 molecule −3.5 ± 0.4 1.0 ± 0.2 3.7 ± 0.4 work distributions convergence plot
RUN2648 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-9_3 molecule −1.6 ± 0.4 1.0 ± 0.2 3.7 ± 0.4 work distributions convergence plot
RUN2649 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-9_4 molecule −0.8 ± 0.5 1.0 ± 0.2 3.7 ± 0.5 work distributions convergence plot
RUN2646 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-9_1 molecule 1.7 ± 0.3 1.0 ± 0.2 3.7 ± 0.4 work distributions convergence plot
RUN2286 PET-UNK-29afea89-2_1 molecule KAD-UNI-80f122c8-2_2 molecule −1.8 ± 0.3 2.3 ± 0.2 3.7 ± 0.4 work distributions convergence plot
RUN2285 PET-UNK-29afea89-2_1 molecule KAD-UNI-80f122c8-2_1 molecule 0.8 ± 0.2 2.3 ± 0.2 3.7 ± 0.3 work distributions convergence plot
RUN2080 PET-UNK-29afea89-2_1 molecule MAT-POS-5d65ec79-1_1 molecule −2.0 ± 0.4 2.1 ± 0.2 3.7 ± 0.4 work distributions convergence plot
RUN2081 PET-UNK-29afea89-2_1 molecule MAT-POS-5d65ec79-1_2 molecule 6.5 ± 0.4 2.1 ± 0.2 3.7 ± 0.5 work distributions convergence plot
RUN375 PET-UNK-29afea89-2_1 molecule MAT-POS-8a69d52e-7_1 molecule −1.9 ± 0.3 1.8 ± 0.2 3.7 ± 0.3 work distributions convergence plot
RUN318 PET-UNK-29afea89-2_1 molecule VLA-UCB-05e51b3f-10_1 molecule −1.9 ± 0.2 1.7 ± 0.2 3.6 ± 0.3 work distributions convergence plot
RUN2927 PET-UNK-29afea89-2_1 molecule ALP-UNI-8e43a71e-2_6 molecule −2.6 ± 0.2 2.4 ± 0.2 3.6 ± 0.3 work distributions convergence plot
RUN2934 PET-UNK-29afea89-2_1 molecule ALP-UNI-8e43a71e-2_11 molecule −2.0 ± 0.2 2.4 ± 0.2 3.6 ± 0.3 work distributions convergence plot
RUN2928 PET-UNK-29afea89-2_1 molecule ALP-UNI-8e43a71e-2_5 molecule −1.3 ± 0.2 2.4 ± 0.2 3.6 ± 0.2 work distributions convergence plot
RUN2933 PET-UNK-29afea89-2_1 molecule ALP-UNI-8e43a71e-2_12 molecule −0.7 ± 0.1 2.4 ± 0.2 3.6 ± 0.2 work distributions convergence plot
RUN2930 PET-UNK-29afea89-2_1 molecule ALP-UNI-8e43a71e-2_8 molecule −0.5 ± 0.3 2.4 ± 0.2 3.6 ± 0.3 work distributions convergence plot
RUN2938 PET-UNK-29afea89-2_1 molecule ALP-UNI-8e43a71e-2_16 molecule −0.1 ± 0.3 2.4 ± 0.2 3.6 ± 0.3 work distributions convergence plot
RUN2932 PET-UNK-29afea89-2_1 molecule ALP-UNI-8e43a71e-2_9 molecule 0.7 ± 0.6 2.4 ± 0.2 3.6 ± 0.7 work distributions convergence plot
RUN2935 PET-UNK-29afea89-2_1 molecule ALP-UNI-8e43a71e-2_14 molecule 0.8 ± 0.2 2.4 ± 0.2 3.6 ± 0.2 work distributions convergence plot
RUN2924 PET-UNK-29afea89-2_1 molecule ALP-UNI-8e43a71e-2_1 molecule 0.9 ± 0.4 2.4 ± 0.2 3.6 ± 0.4 work distributions convergence plot
RUN2936 PET-UNK-29afea89-2_1 molecule ALP-UNI-8e43a71e-2_13 molecule 1.52 ± 0.08 2.4 ± 0.2 3.6 ± 0.2 work distributions convergence plot
RUN2937 PET-UNK-29afea89-2_1 molecule ALP-UNI-8e43a71e-2_15 molecule 2.2 ± 0.6 2.4 ± 0.2 3.6 ± 0.6 work distributions convergence plot
RUN2926 PET-UNK-29afea89-2_1 molecule ALP-UNI-8e43a71e-2_3 molecule 2.3 ± 0.1 2.4 ± 0.2 3.6 ± 0.2 work distributions convergence plot
RUN2931 PET-UNK-29afea89-2_1 molecule ALP-UNI-8e43a71e-2_10 molecule 2.9 ± 0.2 2.4 ± 0.2 3.6 ± 0.3 work distributions convergence plot
RUN2929 PET-UNK-29afea89-2_1 molecule ALP-UNI-8e43a71e-2_7 molecule 4.4 ± 0.2 2.4 ± 0.2 3.6 ± 0.2 work distributions convergence plot
RUN2925 PET-UNK-29afea89-2_1 molecule ALP-UNI-8e43a71e-2_4 molecule 5.5 ± 0.2 2.4 ± 0.2 3.6 ± 0.3 work distributions convergence plot
RUN309 PET-UNK-29afea89-2_1 molecule MAT-POS-8e4737f4-1_1 molecule −0.3 ± 0.2 3.2 ± 0.2 3.6 ± 0.3 work distributions convergence plot
RUN2364 PET-UNK-29afea89-2_1 molecule EDG-MED-5d232de5-3_1 molecule −0.4 ± 0.5 3.2 ± 0.2 3.6 ± 0.5 work distributions convergence plot
RUN147 PET-UNK-29afea89-2_1 molecule MAT-POS-9ff17035-2_1 molecule −1.7 ± 0.3 1.9 ± 0.2 3.6 ± 0.3 work distributions convergence plot
RUN53 PET-UNK-29afea89-2_1 molecule ADA-UCB-6c2cb422-1_1 molecule −2.3 ± 0.2 1.3 ± 0.2 3.6 ± 0.3 work distributions convergence plot
RUN3271 PET-UNK-29afea89-2_1 molecule LON-WEI-9739a092-7_1 molecule −0.6 ± 0.2 3.0 ± 0.2 3.6 ± 0.3 work distributions convergence plot
RUN3623 PET-UNK-29afea89-2_1 molecule MAT-POS-5369c344-5_2 molecule −1.39 ± 0.07 2.6 ± 0.2 3.6 ± 0.2 work distributions convergence plot
RUN3622 PET-UNK-29afea89-2_1 molecule MAT-POS-5369c344-5_1 molecule 4.8 ± 0.1 2.6 ± 0.2 3.6 ± 0.2 work distributions convergence plot
RUN1212 PET-UNK-29afea89-2_1 molecule JOH-UNI-ea1df7a8-1_1 molecule −1.0 ± 0.3 2.5 ± 0.2 3.5 ± 0.4 work distributions convergence plot
RUN3168 PET-UNK-29afea89-2_1 molecule EDG-MED-70ae9412-2_2 molecule −1.4 ± 0.4 2.4 ± 0.2 3.5 ± 0.4 work distributions convergence plot
RUN3167 PET-UNK-29afea89-2_1 molecule EDG-MED-70ae9412-2_1 molecule −0.5 ± 0.2 2.4 ± 0.2 3.5 ± 0.3 work distributions convergence plot
RUN183 PET-UNK-29afea89-2_1 molecule ALP-POS-f13221e1-2_1 molecule −0.6 ± 0.4 2.9 ± 0.2 3.5 ± 0.4 work distributions convergence plot
RUN2293 PET-UNK-29afea89-2_1 molecule KAD-UNI-80f122c8-3_5 molecule −2.5 ± 0.3 1.8 ± 0.2 3.5 ± 0.3 work distributions convergence plot
RUN2289 PET-UNK-29afea89-2_1 molecule KAD-UNI-80f122c8-3_3 molecule −2.5 ± 0.4 1.8 ± 0.2 3.5 ± 0.4 work distributions convergence plot
RUN2288 PET-UNK-29afea89-2_1 molecule KAD-UNI-80f122c8-3_1 molecule −1.1 ± 0.5 1.8 ± 0.2 3.5 ± 0.5 work distributions convergence plot
RUN2296 PET-UNK-29afea89-2_1 molecule KAD-UNI-80f122c8-3_8 molecule −0.1 ± 0.3 1.8 ± 0.2 3.5 ± 0.3 work distributions convergence plot
RUN2290 PET-UNK-29afea89-2_1 molecule KAD-UNI-80f122c8-3_4 molecule 0.1 ± 0.4 1.8 ± 0.2 3.5 ± 0.4 work distributions convergence plot
RUN2295 PET-UNK-29afea89-2_1 molecule KAD-UNI-80f122c8-3_7 molecule 0.6 ± 0.3 1.8 ± 0.2 3.5 ± 0.3 work distributions convergence plot
RUN2294 PET-UNK-29afea89-2_1 molecule KAD-UNI-80f122c8-3_6 molecule 2.2 ± 0.3 1.8 ± 0.2 3.5 ± 0.3 work distributions convergence plot
RUN2287 PET-UNK-29afea89-2_1 molecule KAD-UNI-80f122c8-3_2 molecule 2.5 ± 0.5 1.8 ± 0.2 3.5 ± 0.5 work distributions convergence plot
RUN3330 PET-UNK-29afea89-2_1 molecule PET-UNK-bb7ffe78-3_1 molecule −1.4 ± 0.2 2.1 ± 0.2 3.4 ± 0.2 work distributions convergence plot
RUN2183 PET-UNK-29afea89-2_1 molecule MAT-POS-c74bc7b3-2_1 molecule 0.8 ± 0.3 4.2 ± 0.2 3.4 ± 0.3 work distributions convergence plot
RUN106 PET-UNK-29afea89-2_1 molecule MAT-POS-3b92565d-1_1 molecule −1.8 ± 0.2 1.6 ± 0.2 3.4 ± 0.3 work distributions convergence plot
RUN2155 PET-UNK-29afea89-2_1 molecule MAT-POS-fce787c2-8_2 molecule −2.4 ± 0.3 1.3 ± 0.2 3.4 ± 0.4 work distributions convergence plot
RUN2152 PET-UNK-29afea89-2_1 molecule MAT-POS-fce787c2-8_1 molecule 0.4 ± 0.4 1.3 ± 0.2 3.4 ± 0.5 work distributions convergence plot
RUN354 PET-UNK-29afea89-2_1 molecule ALP-UNI-b33a865d-1_1 molecule −2.4 ± 0.6 1.5 ± 0.2 3.3 ± 0.6 work distributions convergence plot
RUN357 PET-UNK-29afea89-2_1 molecule ALP-UNI-b33a865d-1_4 molecule −1.4 ± 0.4 1.5 ± 0.2 3.3 ± 0.4 work distributions convergence plot
RUN355 PET-UNK-29afea89-2_1 molecule ALP-UNI-b33a865d-1_2 molecule −1.4 ± 0.2 1.5 ± 0.2 3.3 ± 0.3 work distributions convergence plot
RUN356 PET-UNK-29afea89-2_1 molecule ALP-UNI-b33a865d-1_3 molecule 0.1 ± 0.5 1.5 ± 0.2 3.3 ± 0.5 work distributions convergence plot
RUN2439 PET-UNK-29afea89-2_1 molecule ALP-POS-5bb456a5-7_4 molecule −1.2 ± 0.4 2.6 ± 0.2 3.3 ± 0.4 work distributions convergence plot
RUN2435 PET-UNK-29afea89-2_1 molecule ALP-POS-5bb456a5-7_1 molecule −0.9 ± 0.4 2.6 ± 0.2 3.3 ± 0.4 work distributions convergence plot
RUN2437 PET-UNK-29afea89-2_1 molecule ALP-POS-5bb456a5-7_2 molecule 1.5 ± 0.3 2.6 ± 0.2 3.3 ± 0.3 work distributions convergence plot
RUN2438 PET-UNK-29afea89-2_1 molecule ALP-POS-5bb456a5-7_3 molecule 2.2 ± 0.3 2.6 ± 0.2 3.3 ± 0.4 work distributions convergence plot
RUN2797 PET-UNK-29afea89-2_1 molecule MAT-POS-9db1e783-1_1 molecule 0.96 ± 0.08 4.2 ± 0.2 3.3 ± 0.2 work distributions convergence plot
RUN3626 PET-UNK-29afea89-2_1 molecule MAT-POS-3ccb8ef6-2_1 molecule 0.3 ± 0.3 3.6 ± 0.2 3.2 ± 0.3 work distributions convergence plot
RUN3603 PET-UNK-29afea89-2_1 molecule JIN-POS-6dc588a4-23_1 molecule 1.0 ± 0.5 4.2 ± 0.2 3.2 ± 0.6 work distributions convergence plot
RUN1314 PET-UNK-29afea89-2_1 molecule ALP-POS-696356e4-1_1 molecule −2.0 ± 0.3 1.3 ± 0.2 3.2 ± 0.3 work distributions convergence plot
RUN1316 PET-UNK-29afea89-2_1 molecule ALP-POS-696356e4-1_2 molecule −1.7 ± 0.4 1.3 ± 0.2 3.2 ± 0.4 work distributions convergence plot
RUN2412 PET-UNK-29afea89-2_1 molecule ALP-POS-5bb456a5-1_7 molecule −2.0 ± 0.3 2.1 ± 0.2 3.2 ± 0.4 work distributions convergence plot
RUN2416 PET-UNK-29afea89-2_1 molecule ALP-POS-5bb456a5-1_10 molecule −1.9 ± 0.4 2.1 ± 0.2 3.2 ± 0.4 work distributions convergence plot
RUN2409 PET-UNK-29afea89-2_1 molecule ALP-POS-5bb456a5-1_3 molecule −1.8 ± 0.4 2.1 ± 0.2 3.2 ± 0.4 work distributions convergence plot
RUN2406 PET-UNK-29afea89-2_1 molecule ALP-POS-5bb456a5-1_1 molecule −1.1 ± 0.4 2.1 ± 0.2 3.2 ± 0.5 work distributions convergence plot
RUN2413 PET-UNK-29afea89-2_1 molecule ALP-POS-5bb456a5-1_8 molecule −0.8 ± 0.3 2.1 ± 0.2 3.2 ± 0.3 work distributions convergence plot
RUN2410 PET-UNK-29afea89-2_1 molecule ALP-POS-5bb456a5-1_5 molecule −0.8 ± 0.4 2.1 ± 0.2 3.2 ± 0.5 work distributions convergence plot
RUN2418 PET-UNK-29afea89-2_1 molecule ALP-POS-5bb456a5-1_11 molecule −0.7 ± 0.4 2.1 ± 0.2 3.2 ± 0.4 work distributions convergence plot
RUN2408 PET-UNK-29afea89-2_1 molecule ALP-POS-5bb456a5-1_4 molecule −0.7 ± 0.4 2.1 ± 0.2 3.2 ± 0.4 work distributions convergence plot
RUN2407 PET-UNK-29afea89-2_1 molecule ALP-POS-5bb456a5-1_2 molecule −0.5 ± 0.3 2.1 ± 0.2 3.2 ± 0.3 work distributions convergence plot
RUN2419 PET-UNK-29afea89-2_1 molecule ALP-POS-5bb456a5-1_14 molecule −0.4 ± 0.2 2.1 ± 0.2 3.2 ± 0.3 work distributions convergence plot
RUN2417 PET-UNK-29afea89-2_1 molecule ALP-POS-5bb456a5-1_13 molecule −0.0 ± 0.2 2.1 ± 0.2 3.2 ± 0.3 work distributions convergence plot
RUN2414 PET-UNK-29afea89-2_1 molecule ALP-POS-5bb456a5-1_9 molecule 0.2 ± 0.6 2.1 ± 0.2 3.2 ± 0.6 work distributions convergence plot
RUN2421 PET-UNK-29afea89-2_1 molecule ALP-POS-5bb456a5-1_16 molecule 0.6 ± 0.5 2.1 ± 0.2 3.2 ± 0.5 work distributions convergence plot
RUN2411 PET-UNK-29afea89-2_1 molecule ALP-POS-5bb456a5-1_6 molecule 1.3 ± 0.2 2.1 ± 0.2 3.2 ± 0.3 work distributions convergence plot
RUN2420 PET-UNK-29afea89-2_1 molecule ALP-POS-5bb456a5-1_15 molecule 2.0 ± 0.3 2.1 ± 0.2 3.2 ± 0.3 work distributions convergence plot
RUN2415 PET-UNK-29afea89-2_1 molecule ALP-POS-5bb456a5-1_12 molecule 4.5 ± 0.3 2.1 ± 0.2 3.2 ± 0.4 work distributions convergence plot
RUN126 PET-UNK-29afea89-2_1 molecule EDJ-MED-c314995a-1_1 molecule −2.5 ± 0.3 0.7 ± 0.2 3.2 ± 0.3 work distributions convergence plot
RUN2334 PET-UNK-29afea89-2_1 molecule EDJ-MED-2f867453-1_1 molecule −1.8 ± 0.5 1.7 ± 0.2 3.2 ± 0.6 work distributions convergence plot
RUN2336 PET-UNK-29afea89-2_1 molecule EDJ-MED-2f867453-1_2 molecule −0.8 ± 0.5 1.7 ± 0.2 3.2 ± 0.5 work distributions convergence plot
RUN2725 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-27_3 molecule −1.2 ± 0.2 3.1 ± 0.2 3.2 ± 0.2 work distributions convergence plot
RUN2731 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-27_8 molecule 0.01 ± 0.02 3.1 ± 0.2 3.2 ± 0.2 work distributions convergence plot
RUN2729 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-27_5 molecule 0.2 ± 0.1 3.1 ± 0.2 3.2 ± 0.2 work distributions convergence plot
RUN2726 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-27_1 molecule 0.89 ± 0.10 3.1 ± 0.2 3.2 ± 0.2 work distributions convergence plot
Last updated 2021-06-04T18:13:56.580002+00:00
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