Retrospective Transformations

retrospective transformations plot - all transformations retrospective transformations plot - reliable transformations retrospective transformations plot - no racemates
Showing 401 through 500 of 5077
RUN Initial microstate Final microstate ΔΔG / kcal M-1 ΔΔGexp / kcal M-1 |ΔΔG-ΔΔGexp| / kcal M-1 Work distribution Convergence
RUN1406 PET-UNK-29afea89-2_1 molecule MAT-POS-23a8a11a-1_1 molecule −1.7 ± 0.2 0.7 ± 0.2 2.4 ± 0.3 work distributions convergence plot
RUN3163 PET-UNK-29afea89-2_1 molecule MAT-POS-fb82b63d-1_1 molecule −1.23 ± 0.10 1.5 ± 0.2 2.4 ± 0.2 work distributions convergence plot
RUN3169 PET-UNK-29afea89-2_1 molecule MAT-POS-fb82b63d-1_2 molecule 0.4 ± 0.2 1.5 ± 0.2 2.4 ± 0.2 work distributions convergence plot
RUN1378 PET-UNK-29afea89-2_1 molecule DAR-DIA-5ff57136-9_1 molecule −1.3 ± 0.5 1.1 ± 0.2 2.4 ± 0.6 work distributions convergence plot
RUN3946 PET-UNK-29afea89-2_1 molecule MAT-POS-e6dd326d-5_1 molecule −0.7 ± 0.2 2.1 ± 0.2 2.4 ± 0.3 work distributions convergence plot
RUN3948 PET-UNK-29afea89-2_1 molecule MAT-POS-e6dd326d-5_2 molecule 2.1 ± 0.3 2.1 ± 0.2 2.4 ± 0.4 work distributions convergence plot
RUN426 PET-UNK-29afea89-2_1 molecule PET-UNK-dd44aeb6-1_1 molecule −1.1 ± 0.4 1.3 ± 0.2 2.4 ± 0.4 work distributions convergence plot
RUN3327 PET-UNK-29afea89-2_1 molecule PET-UNK-bb7ffe78-1_1 molecule −0.5 ± 0.2 1.8 ± 0.2 2.3 ± 0.2 work distributions convergence plot
RUN4598 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-6_1 molecule 0.4 ± 0.3 3.0 ± 0.2 2.3 ± 0.3 work distributions convergence plot
RUN4601 PET-UNK-29afea89-2_1 molecule MAT-POS-61f37a1a-6_2 molecule 1.0 ± 0.3 3.0 ± 0.2 2.3 ± 0.3 work distributions convergence plot
RUN2819 PET-UNK-29afea89-2_1 molecule EDJ-MED-ee07cf00-6_4 molecule −0.31 ± 0.07 2.7 ± 0.2 2.3 ± 0.2 work distributions convergence plot
RUN2815 PET-UNK-29afea89-2_1 molecule EDJ-MED-ee07cf00-6_3 molecule 0.4 ± 0.1 2.7 ± 0.2 2.3 ± 0.2 work distributions convergence plot
RUN2813 PET-UNK-29afea89-2_1 molecule EDJ-MED-ee07cf00-6_1 molecule 2.3 ± 0.1 2.7 ± 0.2 2.3 ± 0.2 work distributions convergence plot
RUN2814 PET-UNK-29afea89-2_1 molecule EDJ-MED-ee07cf00-6_2 molecule 4.0 ± 0.2 2.7 ± 0.2 2.3 ± 0.2 work distributions convergence plot
RUN2802 PET-UNK-29afea89-2_1 molecule MAT-POS-9db1e783-3_1 molecule 4.7 ± 0.2 2.4 ± 0.2 2.3 ± 0.3 work distributions convergence plot
RUN1196 PET-UNK-29afea89-2_1 molecule BEN-DND-f2e727cd-5_1 molecule −0.8 ± 0.2 1.9 ± 0.2 2.3 ± 0.3 work distributions convergence plot
RUN1197 PET-UNK-29afea89-2_1 molecule BEN-DND-f2e727cd-5_2 molecule 2.2 ± 0.4 1.9 ± 0.2 2.3 ± 0.4 work distributions convergence plot
RUN1966 PET-UNK-29afea89-2_1 molecule RAL-THA-2d450e86-2_1 molecule 1.1 ± 0.6 3.4 ± 0.2 2.3 ± 0.6 work distributions convergence plot
RUN2345 PET-UNK-29afea89-2_1 molecule EDJ-MED-d08626de-5_1 molecule −1.5 ± 0.3 1.1 ± 0.2 2.3 ± 0.3 work distributions convergence plot
RUN2346 PET-UNK-29afea89-2_1 molecule EDJ-MED-d08626de-5_2 molecule 1.0 ± 0.4 1.1 ± 0.2 2.3 ± 0.5 work distributions convergence plot
RUN2254 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-7_2 molecule −0.3 ± 0.3 2.4 ± 0.2 2.2 ± 0.3 work distributions convergence plot
RUN2253 PET-UNK-29afea89-2_1 molecule MAT-POS-e9e99895-7_1 molecule 2.5 ± 0.3 2.4 ± 0.2 2.2 ± 0.3 work distributions convergence plot
RUN1971 PET-UNK-29afea89-2_1 molecule RAL-THA-2d450e86-7_1 molecule 0.2 ± 0.4 2.4 ± 0.2 2.2 ± 0.5 work distributions convergence plot
RUN116 PET-UNK-29afea89-2_1 molecule PET-UNK-c9c1e0d8-2_1 molecule 0.6 ± 0.3 2.8 ± 0.2 2.2 ± 0.4 work distributions convergence plot
RUN3821 PET-UNK-29afea89-2_1 molecule MAT-POS-45b13633-2_2 molecule 0.4 ± 0.2 2.9 ± 0.2 2.2 ± 0.3 work distributions convergence plot
RUN3820 PET-UNK-29afea89-2_1 molecule MAT-POS-45b13633-2_1 molecule 1.1 ± 0.3 2.9 ± 0.2 2.2 ± 0.4 work distributions convergence plot
RUN2283 PET-UNK-29afea89-2_1 molecule MAT-POS-1f3f1a6f-4_1 molecule −0.8 ± 0.4 1.8 ± 0.2 2.2 ± 0.4 work distributions convergence plot
RUN2284 PET-UNK-29afea89-2_1 molecule MAT-POS-1f3f1a6f-4_2 molecule 5.6 ± 0.4 1.8 ± 0.2 2.2 ± 0.4 work distributions convergence plot
RUN4799 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-12_2 molecule −0.6 ± 0.2 2.0 ± 0.2 2.2 ± 0.3 work distributions convergence plot
RUN4798 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-12_1 molecule 2.6 ± 0.5 2.0 ± 0.2 2.2 ± 0.6 work distributions convergence plot
RUN276 PET-UNK-29afea89-2_1 molecule MAT-POS-b3e365b9-1_1 molecule −1.7 ± 0.5 0.5 ± 0.2 2.2 ± 0.5 work distributions convergence plot
RUN2341 PET-UNK-29afea89-2_1 molecule EDJ-MED-d08626de-3_1 molecule −1.4 ± 0.2 0.8 ± 0.2 2.2 ± 0.3 work distributions convergence plot
RUN3373 PET-UNK-29afea89-2_1 molecule DAR-DIA-0587064e-19_1 molecule 1.1 ± 0.3 3.6 ± 0.2 2.2 ± 0.3 work distributions convergence plot
RUN3375 PET-UNK-29afea89-2_1 molecule DAR-DIA-0587064e-19_2 molecule 2.5 ± 0.1 3.6 ± 0.2 2.2 ± 0.2 work distributions convergence plot
RUN4570 PET-UNK-29afea89-2_1 molecule PET-UNK-bcc8fd08-1_1 molecule 2.2 ± 0.3 0.0 ± 0.2 2.2 ± 0.3 work distributions convergence plot
RUN2398 PET-UNK-29afea89-2_1 molecule MAT-POS-f9802937-7_1 molecule −2.0 ± 0.4 0.6 ± 0.2 2.1 ± 0.5 work distributions convergence plot
RUN2401 PET-UNK-29afea89-2_1 molecule MAT-POS-f9802937-7_2 molecule 1.0 ± 0.4 0.6 ± 0.2 2.1 ± 0.4 work distributions convergence plot
RUN1978 PET-UNK-29afea89-2_1 molecule RAL-THA-2d450e86-12_1 molecule −0.3 ± 0.5 1.8 ± 0.2 2.1 ± 0.5 work distributions convergence plot
RUN2402 PET-UNK-29afea89-2_1 molecule MAT-POS-f9802937-8_1 molecule 1.8 ± 0.4 −0.3 ± 0.2 2.1 ± 0.4 work distributions convergence plot
RUN473 PET-UNK-29afea89-2_1 molecule MIC-UNK-91acba05-3_2 molecule −1.5 ± 0.3 0.7 ± 0.2 2.1 ± 0.4 work distributions convergence plot
RUN472 PET-UNK-29afea89-2_1 molecule MIC-UNK-91acba05-3_1 molecule −1.2 ± 0.3 0.7 ± 0.2 2.1 ± 0.4 work distributions convergence plot
RUN2367 PET-UNK-29afea89-2_1 molecule EDG-MED-5d232de5-5_1 molecule −1.8 ± 0.4 0.6 ± 0.2 2.1 ± 0.4 work distributions convergence plot
RUN2368 PET-UNK-29afea89-2_1 molecule EDG-MED-5d232de5-5_2 molecule −0.8 ± 0.2 0.6 ± 0.2 2.1 ± 0.3 work distributions convergence plot
RUN386 PET-UNK-29afea89-2_1 molecule VLA-UCB-50c39ae8-7_1 molecule −0.8 ± 0.3 1.4 ± 0.2 2.1 ± 0.3 work distributions convergence plot
RUN1210 PET-UNK-29afea89-2_1 molecule BEN-DND-c852c98b-5_1 molecule −1.0 ± 0.3 1.5 ± 0.2 2.1 ± 0.3 work distributions convergence plot
RUN1211 PET-UNK-29afea89-2_1 molecule BEN-DND-c852c98b-5_2 molecule 0.8 ± 0.3 1.5 ± 0.2 2.1 ± 0.4 work distributions convergence plot
RUN3551 PET-UNK-29afea89-2_1 molecule EDJ-MED-cf4b0d25-1_1 molecule 0.2 ± 0.2 2.7 ± 0.2 2.1 ± 0.3 work distributions convergence plot
RUN3552 PET-UNK-29afea89-2_1 molecule EDJ-MED-cf4b0d25-1_2 molecule 4.5 ± 0.1 2.7 ± 0.2 2.1 ± 0.2 work distributions convergence plot
RUN466 PET-UNK-29afea89-2_1 molecule MIC-UNK-91acba05-1_1 molecule −1.9 ± 0.3 0.5 ± 0.2 2.1 ± 0.3 work distributions convergence plot
RUN468 PET-UNK-29afea89-2_1 molecule MIC-UNK-91acba05-1_2 molecule −0.1 ± 0.3 0.5 ± 0.2 2.1 ± 0.3 work distributions convergence plot
RUN517 PET-UNK-29afea89-2_1 molecule MAT-POS-0c8fa4a7-1_1 molecule −1.5 ± 0.4 0.6 ± 0.2 2.1 ± 0.4 work distributions convergence plot
RUN3296 PET-UNK-29afea89-2_1 molecule MAT-POS-3b97339c-2_1 molecule −1.0 ± 0.1 1.0 ± 0.2 2.1 ± 0.2 work distributions convergence plot
RUN4765 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-2_2 molecule 0.6 ± 0.2 3.0 ± 0.2 2.0 ± 0.2 work distributions convergence plot
RUN4764 PET-UNK-29afea89-2_1 molecule MAT-POS-24589f88-2_1 molecule 1.6 ± 0.3 3.0 ± 0.2 2.0 ± 0.3 work distributions convergence plot
RUN3933 PET-UNK-29afea89-2_1 molecule MAT-POS-96f51285-4_2 molecule −0.7 ± 0.1 1.7 ± 0.2 2.0 ± 0.2 work distributions convergence plot
RUN3932 PET-UNK-29afea89-2_1 molecule MAT-POS-96f51285-4_1 molecule 1.1 ± 0.3 1.7 ± 0.2 2.0 ± 0.3 work distributions convergence plot
RUN1281 PET-UNK-29afea89-2_1 molecule RAL-THA-8416115c-9_3 molecule −0.7 ± 0.5 2.0 ± 0.2 2.0 ± 0.5 work distributions convergence plot
RUN1282 PET-UNK-29afea89-2_1 molecule RAL-THA-8416115c-9_4 molecule 0.5 ± 0.5 2.0 ± 0.2 2.0 ± 0.5 work distributions convergence plot
RUN1280 PET-UNK-29afea89-2_1 molecule RAL-THA-8416115c-9_2 molecule 0.7 ± 0.6 2.0 ± 0.2 2.0 ± 0.6 work distributions convergence plot
RUN1279 PET-UNK-29afea89-2_1 molecule RAL-THA-8416115c-9_1 molecule 1.8 ± 0.2 2.0 ± 0.2 2.0 ± 0.3 work distributions convergence plot
RUN3550 PET-UNK-29afea89-2_1 molecule EDJ-MED-cf4b0d25-4_2 molecule 0.4 ± 0.2 2.8 ± 0.2 2.0 ± 0.3 work distributions convergence plot
RUN3549 PET-UNK-29afea89-2_1 molecule EDJ-MED-cf4b0d25-4_1 molecule 3.2 ± 0.2 2.8 ± 0.2 2.0 ± 0.3 work distributions convergence plot
RUN3541 PET-UNK-29afea89-2_1 molecule ALP-UNI-c3ef0aba-1_1 molecule 0.5 ± 0.2 2.6 ± 0.2 2.0 ± 0.3 work distributions convergence plot
RUN3542 PET-UNK-29afea89-2_1 molecule ALP-UNI-c3ef0aba-1_2 molecule 0.72 ± 0.07 2.6 ± 0.2 2.0 ± 0.2 work distributions convergence plot
RUN1203 PET-UNK-29afea89-2_1 molecule BEN-DND-c852c98b-1_2 molecule −0.2 ± 0.2 2.1 ± 0.2 2.0 ± 0.2 work distributions convergence plot
RUN1202 PET-UNK-29afea89-2_1 molecule BEN-DND-c852c98b-1_1 molecule 0.5 ± 0.4 2.1 ± 0.2 2.0 ± 0.4 work distributions convergence plot
RUN3268 PET-UNK-29afea89-2_1 molecule LON-WEI-9739a092-5_1 molecule 0.2 ± 0.2 2.2 ± 0.2 2.0 ± 0.3 work distributions convergence plot
RUN2657 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-11_4 molecule −1.7 ± 0.4 1.1 ± 0.2 2.0 ± 0.4 work distributions convergence plot
RUN2654 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-11_1 molecule 0.3 ± 0.4 1.1 ± 0.2 2.0 ± 0.4 work distributions convergence plot
RUN2656 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-11_3 molecule 0.8 ± 0.4 1.1 ± 0.2 2.0 ± 0.5 work distributions convergence plot
RUN2655 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-11_2 molecule 2.3 ± 0.3 1.1 ± 0.2 2.0 ± 0.4 work distributions convergence plot
RUN1265 PET-UNK-29afea89-2_1 molecule RAL-THA-8416115c-5_3 molecule −1.1 ± 0.2 1.3 ± 0.2 1.9 ± 0.3 work distributions convergence plot
RUN1264 PET-UNK-29afea89-2_1 molecule RAL-THA-8416115c-5_2 molecule −0.8 ± 0.2 1.3 ± 0.2 1.9 ± 0.3 work distributions convergence plot
RUN1263 PET-UNK-29afea89-2_1 molecule RAL-THA-8416115c-5_1 molecule 0.3 ± 0.3 1.3 ± 0.2 1.9 ± 0.4 work distributions convergence plot
RUN1266 PET-UNK-29afea89-2_1 molecule RAL-THA-8416115c-5_4 molecule 2.7 ± 0.1 1.3 ± 0.2 1.9 ± 0.2 work distributions convergence plot
RUN2001 PET-UNK-29afea89-2_1 molecule RAL-THA-2d450e86-36_1 molecule 2.3 ± 0.4 4.2 ± 0.2 1.9 ± 0.4 work distributions convergence plot
RUN3558 PET-UNK-29afea89-2_1 molecule ALP-UNI-8d415491-6_2 molecule 2.1 ± 0.2 0.6 ± 0.2 1.9 ± 0.3 work distributions convergence plot
RUN3557 PET-UNK-29afea89-2_1 molecule ALP-UNI-8d415491-6_1 molecule 5.3 ± 0.3 0.6 ± 0.2 1.9 ± 0.3 work distributions convergence plot
RUN442 PET-UNK-29afea89-2_1 molecule RAL-THA-1d44ff04-8_1 molecule 0.6 ± 0.4 2.5 ± 0.2 1.9 ± 0.4 work distributions convergence plot
RUN3559 PET-UNK-29afea89-2_1 molecule EDJ-MED-cf4b0d25-5_1 molecule 0.2 ± 0.2 2.5 ± 0.2 1.9 ± 0.3 work distributions convergence plot
RUN3560 PET-UNK-29afea89-2_1 molecule EDJ-MED-cf4b0d25-5_2 molecule 2.0 ± 0.3 2.5 ± 0.2 1.9 ± 0.4 work distributions convergence plot
RUN2682 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-18_1 molecule −0.4 ± 0.2 1.9 ± 0.2 1.9 ± 0.3 work distributions convergence plot
RUN2687 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-18_4 molecule −0.00 ± 0.01 1.9 ± 0.2 1.9 ± 0.2 work distributions convergence plot
RUN2683 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-18_2 molecule 0.51 ± 0.07 1.9 ± 0.2 1.9 ± 0.2 work distributions convergence plot
RUN2686 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-18_3 molecule 1.01 ± 0.06 1.9 ± 0.2 1.9 ± 0.2 work distributions convergence plot
RUN1188 PET-UNK-29afea89-2_1 molecule ALP-POS-c3a96089-4_1 molecule −0.6 ± 0.3 1.2 ± 0.2 1.9 ± 0.4 work distributions convergence plot
RUN2002 PET-UNK-29afea89-2_1 molecule RAL-THA-2d450e86-37_1 molecule 1.5 ± 0.5 3.4 ± 0.2 1.9 ± 0.5 work distributions convergence plot
RUN4457 PET-UNK-29afea89-2_1 molecule MAT-POS-ec6d90b7-4_1 molecule 1.5 ± 0.4 3.4 ± 0.2 1.9 ± 0.5 work distributions convergence plot
RUN1268 PET-UNK-29afea89-2_1 molecule RAL-THA-8416115c-6_2 molecule −1.1 ± 0.3 1.3 ± 0.2 1.9 ± 0.4 work distributions convergence plot
RUN1269 PET-UNK-29afea89-2_1 molecule RAL-THA-8416115c-6_3 molecule −0.7 ± 0.3 1.3 ± 0.2 1.9 ± 0.4 work distributions convergence plot
RUN1271 PET-UNK-29afea89-2_1 molecule RAL-THA-8416115c-6_4 molecule 1.2 ± 0.5 1.3 ± 0.2 1.9 ± 0.5 work distributions convergence plot
RUN1267 PET-UNK-29afea89-2_1 molecule RAL-THA-8416115c-6_1 molecule 2.4 ± 0.1 1.3 ± 0.2 1.9 ± 0.2 work distributions convergence plot
RUN2650 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-10_1 molecule −1.4 ± 0.5 1.2 ± 0.2 1.9 ± 0.6 work distributions convergence plot
RUN2651 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-10_2 molecule 0.1 ± 0.4 1.2 ± 0.2 1.9 ± 0.5 work distributions convergence plot
RUN2653 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-10_4 molecule 1.6 ± 0.3 1.2 ± 0.2 1.9 ± 0.4 work distributions convergence plot
RUN2652 PET-UNK-29afea89-2_1 molecule EDG-MED-ba1ac7b9-10_3 molecule 1.6 ± 0.3 1.2 ± 0.2 1.9 ± 0.3 work distributions convergence plot
RUN3535 PET-UNK-29afea89-2_1 molecule MAT-POS-dd3ad2b5-3_1 molecule −1.6 ± 0.2 0.7 ± 0.2 1.8 ± 0.3 work distributions convergence plot
RUN3536 PET-UNK-29afea89-2_1 molecule MAT-POS-dd3ad2b5-3_2 molecule −0.0 ± 0.3 0.7 ± 0.2 1.8 ± 0.4 work distributions convergence plot
RUN2404 PET-UNK-29afea89-2_1 molecule MAT-POS-f39f51fd-1_1 molecule −0.1 ± 0.3 2.1 ± 0.2 1.8 ± 0.3 work distributions convergence plot
RUN2405 PET-UNK-29afea89-2_1 molecule MAT-POS-f39f51fd-1_2 molecule 1.8 ± 0.4 2.1 ± 0.2 1.8 ± 0.4 work distributions convergence plot
Last updated 2021-06-04T18:13:56.580002+00:00
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