Retrospective Transformations

retrospective transformations plot - all transformations retrospective transformations plot - reliable transformations retrospective transformations plot - no racemates
Showing 1 through 94 of 686
RUN Initial microstate Final microstate ΔΔG / kcal M-1 ΔΔGexp / kcal M-1 |ΔΔG-ΔΔGexp| / kcal M-1 Work distribution Convergence
RUN56 ADA-UCB-6c2cb422-1_1 molecule JAN-GHE-5a013bed-1_1 molecule −2.32 ± 0.08 1.8 ± 0.2 4.1 ± 0.2 work distributions convergence plot
RUN62 ADA-UCB-6c2cb422-1_1 molecule JAN-GHE-5a013bed-2_1 molecule −2.2 ± 0.1 1.5 ± 0.2 3.7 ± 0.2 work distributions convergence plot
RUN587 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-10_2 molecule −2.1 ± 0.2 1.7 ± 0.2 3.6 ± 0.3 work distributions convergence plot
RUN581 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-10_1 molecule −1.3 ± 0.2 1.7 ± 0.2 3.6 ± 0.2 work distributions convergence plot
RUN195 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-50fe53e8-1_1 molecule −1.53 ± 0.08 2.0 ± 0.2 3.6 ± 0.2 work distributions convergence plot
RUN649 ADA-UCB-6c2cb422-1_1 molecule RUB-POS-1325a9ea-20_1 molecule −1.1 ± 0.1 2.7 ± 0.2 3.5 ± 0.2 work distributions convergence plot
RUN651 ADA-UCB-6c2cb422-1_1 molecule RUB-POS-1325a9ea-20_2 molecule −0.3 ± 0.1 2.7 ± 0.2 3.5 ± 0.2 work distributions convergence plot
RUN590 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-17_1 molecule −1.4 ± 0.2 2.0 ± 0.2 3.3 ± 0.3 work distributions convergence plot
RUN586 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-17_2 molecule −1.3 ± 0.2 2.0 ± 0.2 3.3 ± 0.3 work distributions convergence plot
RUN718 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-cf4b0d25-5_1 molecule −2.0 ± 0.2 1.2 ± 0.2 3.0 ± 0.2 work distributions convergence plot
RUN678 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-cf4b0d25-5_2 molecule −1.5 ± 0.1 1.2 ± 0.2 3.0 ± 0.2 work distributions convergence plot
RUN585 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-6_4 molecule −2.1 ± 0.1 1.4 ± 0.2 2.9 ± 0.2 work distributions convergence plot
RUN584 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-6_1 molecule −1.6 ± 0.2 1.4 ± 0.2 2.9 ± 0.2 work distributions convergence plot
RUN578 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-6_3 molecule −0.9 ± 0.2 1.4 ± 0.2 2.9 ± 0.2 work distributions convergence plot
RUN571 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-6_2 molecule −0.7 ± 0.2 1.4 ± 0.2 2.9 ± 0.2 work distributions convergence plot
RUN632 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-24_1 molecule −0.22 ± 0.08 2.7 ± 0.2 2.9 ± 0.2 work distributions convergence plot
RUN671 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-cf4b0d25-1_1 molecule −1.5 ± 0.2 1.4 ± 0.2 2.9 ± 0.3 work distributions convergence plot
RUN257 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-bb423b95-1_1 molecule −1.31 ± 0.08 1.4 ± 0.2 2.7 ± 0.2 work distributions convergence plot
RUN576 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-8_1 molecule −0.9 ± 0.2 2.0 ± 0.2 2.5 ± 0.2 work distributions convergence plot
RUN569 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-8_2 molecule 0.6 ± 0.2 2.0 ± 0.2 2.5 ± 0.3 work distributions convergence plot
RUN45 ADA-UCB-6c2cb422-1_1 molecule JAN-GHE-5a013bed-3_1 molecule −0.9 ± 0.1 1.5 ± 0.2 2.4 ± 0.2 work distributions convergence plot
RUN208 ADA-UCB-6c2cb422-1_1 molecule PET-UNK-8df914d1-2_1 molecule 3.8 ± 0.1 1.4 ± 0.2 2.4 ± 0.2 work distributions convergence plot
RUN24 ADA-UCB-6c2cb422-1_1 molecule JAN-GHE-83b26c96-8_1 molecule −0.63 ± 0.10 1.9 ± 0.2 2.2 ± 0.2 work distributions convergence plot
RUN26 ADA-UCB-6c2cb422-1_1 molecule JAN-GHE-83b26c96-8_2 molecule 0.3 ± 0.1 1.9 ± 0.2 2.2 ± 0.2 work distributions convergence plot
RUN567 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-16_1 molecule −1.1 ± 0.2 1.5 ± 0.2 2.2 ± 0.3 work distributions convergence plot
RUN573 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-16_2 molecule 0.5 ± 0.2 1.5 ± 0.2 2.2 ± 0.2 work distributions convergence plot
RUN276 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-1e5f28a7-1_1 molecule −0.4 ± 0.1 2.1 ± 0.2 2.0 ± 0.2 work distributions convergence plot
RUN278 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-1e5f28a7-1_2 molecule 2.18 ± 0.10 2.1 ± 0.2 2.0 ± 0.2 work distributions convergence plot
RUN591 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-12_1 molecule −1.1 ± 0.2 0.9 ± 0.2 1.9 ± 0.2 work distributions convergence plot
RUN597 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-4_4 molecule 2.3 ± 0.1 1.1 ± 0.2 1.9 ± 0.2 work distributions convergence plot
RUN592 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-4_3 molecule 3.3 ± 0.1 1.1 ± 0.2 1.9 ± 0.2 work distributions convergence plot
RUN598 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-4_1 molecule 4.6 ± 0.2 1.1 ± 0.2 1.9 ± 0.2 work distributions convergence plot
RUN589 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-4_2 molecule 4.7 ± 0.2 1.1 ± 0.2 1.9 ± 0.2 work distributions convergence plot
RUN287 ADA-UCB-6c2cb422-1_1 molecule ALP-POS-8b8a49e1-6_1 molecule 0.3 ± 0.1 2.6 ± 0.2 1.8 ± 0.2 work distributions convergence plot
RUN289 ADA-UCB-6c2cb422-1_1 molecule ALP-POS-8b8a49e1-6_2 molecule 2.1 ± 0.1 2.6 ± 0.2 1.8 ± 0.2 work distributions convergence plot
RUN630 ADA-UCB-6c2cb422-1_1 molecule RUB-POS-1325a9ea-13_1 molecule 0.25 ± 0.08 2.0 ± 0.2 1.8 ± 0.2 work distributions convergence plot
RUN260 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-bb423b95-7_1 molecule 0.5 ± 0.1 2.3 ± 0.2 1.8 ± 0.2 work distributions convergence plot
RUN647 ADA-UCB-6c2cb422-1_1 molecule RUB-POS-1325a9ea-14_1 molecule −1.28 ± 0.09 0.4 ± 0.2 1.7 ± 0.2 work distributions convergence plot
RUN221 ADA-UCB-6c2cb422-1_1 molecule PET-UNK-8df914d1-4_1 molecule 1.24 ± 0.09 2.9 ± 0.2 1.7 ± 0.2 work distributions convergence plot
RUN604 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-cf4b0d25-3_1 molecule 2.3 ± 0.1 0.7 ± 0.2 1.6 ± 0.2 work distributions convergence plot
RUN629 ADA-UCB-6c2cb422-1_1 molecule RUB-POS-1325a9ea-4_1 molecule 1.39 ± 0.08 −0.2 ± 0.2 1.6 ± 0.2 work distributions convergence plot
RUN61 ADA-UCB-6c2cb422-1_1 molecule EDG-MED-0da5ad92-2_1 molecule 1.02 ± 0.08 2.6 ± 0.2 1.5 ± 0.2 work distributions convergence plot
RUN39 ADA-UCB-6c2cb422-1_1 molecule JAN-GHE-83b26c96-22_1 molecule 1.4 ± 0.1 2.9 ± 0.2 1.5 ± 0.2 work distributions convergence plot
RUN556 ADA-UCB-6c2cb422-1_1 molecule RAL-THA-2d450e86-19_1 molecule 0.55 ± 0.04 2.1 ± 0.2 1.5 ± 0.2 work distributions convergence plot
RUN190 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-00c1612e-1_1 molecule 1.63 ± 0.09 0.1 ± 0.2 1.5 ± 0.2 work distributions convergence plot
RUN693 ADA-UCB-6c2cb422-1_1 molecule PET-UNK-b1ef24dc-1_1 molecule 0.62 ± 0.07 2.1 ± 0.2 1.5 ± 0.2 work distributions convergence plot
RUN305 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-c8e7a002-4_1 molecule 1.45 ± 0.09 2.8 ± 0.2 1.3 ± 0.2 work distributions convergence plot
RUN726 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-d8472c4f-2_2 molecule 1.4 ± 0.3 0.5 ± 0.2 1.3 ± 0.3 work distributions convergence plot
RUN727 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-d8472c4f-2_1 molecule 9.1 ± 0.3 0.5 ± 0.2 1.3 ± 0.3 work distributions convergence plot
RUN617 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-14_1 molecule 1.78 ± 0.08 0.6 ± 0.2 1.2 ± 0.2 work distributions convergence plot
RUN588 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-18_1 molecule −0.8 ± 0.2 0.7 ± 0.2 1.2 ± 0.2 work distributions convergence plot
RUN577 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-18_2 molecule 0.3 ± 0.2 0.7 ± 0.2 1.2 ± 0.3 work distributions convergence plot
RUN602 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-cf4b0d25-4_1 molecule 2.55 ± 0.10 1.5 ± 0.2 1.2 ± 0.2 work distributions convergence plot
RUN606 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-cf4b0d25-4_2 molecule 2.84 ± 0.09 1.5 ± 0.2 1.2 ± 0.2 work distributions convergence plot
RUN6 ADA-UCB-6c2cb422-1_1 molecule TRY-UNI-714a760b-18_2 molecule 0.60 ± 0.09 2.1 ± 0.2 1.1 ± 0.2 work distributions convergence plot
RUN2 ADA-UCB-6c2cb422-1_1 molecule TRY-UNI-714a760b-18_1 molecule 2.74 ± 0.09 2.1 ± 0.2 1.1 ± 0.2 work distributions convergence plot
RUN1 ADA-UCB-6c2cb422-1_1 molecule TRY-UNI-714a760b-6_1 molecule 0.98 ± 0.09 2.1 ± 0.2 1.1 ± 0.2 work distributions convergence plot
RUN270 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-f7918075-8_1 molecule 0.63 ± 0.09 1.7 ± 0.2 1.1 ± 0.2 work distributions convergence plot
RUN271 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-f7918075-5_1 molecule −0.03 ± 0.08 1.1 ± 0.2 1.1 ± 0.2 work distributions convergence plot
RUN256 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-bb423b95-2_1 molecule 0.27 ± 0.04 1.4 ± 0.2 1.1 ± 0.2 work distributions convergence plot
RUN614 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-20_1 molecule 1.3 ± 0.1 2.4 ± 0.2 1.1 ± 0.2 work distributions convergence plot
RUN559 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-fce787c2-1_1 molecule 2.4 ± 0.1 1.3 ± 0.2 1.1 ± 0.2 work distributions convergence plot
RUN628 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-cf4b0d25-2_1 molecule 1.4 ± 0.3 0.8 ± 0.2 1.0 ± 0.3 work distributions convergence plot
RUN633 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-cf4b0d25-2_2 molecule 3.8 ± 0.3 0.8 ± 0.2 1.0 ± 0.4 work distributions convergence plot
RUN5 ADA-UCB-6c2cb422-1_1 molecule TRY-UNI-714a760b-3_1 molecule 0.06 ± 0.08 1.0 ± 0.2 1.0 ± 0.2 work distributions convergence plot
RUN637 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-22_1 molecule 0.66 ± 0.07 −0.3 ± 0.2 1.0 ± 0.2 work distributions convergence plot
RUN565 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-1_2 molecule 0.4 ± 0.2 1.6 ± 0.2 0.9 ± 0.2 work distributions convergence plot
RUN562 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-ee07cf00-1_1 molecule 2.8 ± 0.2 1.6 ± 0.2 0.9 ± 0.2 work distributions convergence plot
RUN149 ADA-UCB-6c2cb422-1_1 molecule SAM-UNK-2684b532-12_1 molecule 1.07 ± 0.09 1.9 ± 0.2 0.9 ± 0.2 work distributions convergence plot
RUN259 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-bb423b95-5_1 molecule 1.17 ± 0.10 2.0 ± 0.2 0.8 ± 0.2 work distributions convergence plot
RUN49 ADA-UCB-6c2cb422-1_1 molecule JAN-GHE-5a013bed-11_1 molecule 1.7 ± 0.1 2.5 ± 0.2 0.8 ± 0.2 work distributions convergence plot
RUN596 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-a13804f0-1_4 molecule −0.3 ± 0.1 1.1 ± 0.2 0.7 ± 0.2 work distributions convergence plot
RUN599 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-a13804f0-1_3 molecule 0.9 ± 0.1 1.1 ± 0.2 0.7 ± 0.2 work distributions convergence plot
RUN593 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-a13804f0-1_2 molecule 2.7 ± 0.2 1.1 ± 0.2 0.7 ± 0.2 work distributions convergence plot
RUN595 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-a13804f0-1_1 molecule 3.7 ± 0.2 1.1 ± 0.2 0.7 ± 0.2 work distributions convergence plot
RUN210 ADA-UCB-6c2cb422-1_1 molecule MIC-UNK-08cd9c58-1_1 molecule 2.08 ± 0.08 2.7 ± 0.2 0.6 ± 0.2 work distributions convergence plot
RUN344 ADA-UCB-6c2cb422-1_1 molecule MIC-UNK-50cce87d-1_1 molecule −0.25 ± 0.07 0.3 ± 0.2 0.6 ± 0.2 work distributions convergence plot
RUN612 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-11_1 molecule 0.97 ± 0.08 0.4 ± 0.2 0.6 ± 0.2 work distributions convergence plot
RUN314 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-199e2e7c-1_1 molecule 1.72 ± 0.07 1.2 ± 0.2 0.6 ± 0.2 work distributions convergence plot
RUN275 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-14ad9fe9-1_1 molecule 0.83 ± 0.08 1.4 ± 0.2 0.5 ± 0.2 work distributions convergence plot
RUN211 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-0bc33984-1_1 molecule 2.56 ± 0.10 2.4 ± 0.2 0.4 ± 0.2 work distributions convergence plot
RUN206 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-0bc33984-1_3 molecule 2.8 ± 0.1 2.4 ± 0.2 0.4 ± 0.2 work distributions convergence plot
RUN215 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-0bc33984-1_2 molecule 3.0 ± 0.1 2.4 ± 0.2 0.4 ± 0.2 work distributions convergence plot
RUN218 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-0bc33984-1_4 molecule 3.1 ± 0.1 2.4 ± 0.2 0.4 ± 0.2 work distributions convergence plot
RUN601 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-3_1 molecule 1.7 ± 0.1 2.0 ± 0.2 0.3 ± 0.2 work distributions convergence plot
RUN191 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-976da9a6-1_1 molecule 1.92 ± 0.07 1.7 ± 0.2 0.3 ± 0.2 work distributions convergence plot
RUN625 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-21_1 molecule 1.21 ± 0.10 1.5 ± 0.2 0.3 ± 0.2 work distributions convergence plot
RUN339 ADA-UCB-6c2cb422-1_1 molecule MIC-UNK-50cce87d-3_1 molecule −0.25 ± 0.06 −0.5 ± 0.2 0.2 ± 0.2 work distributions convergence plot
RUN621 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-13_1 molecule 0.18 ± 0.03 0.1 ± 0.2 0.1 ± 0.2 work distributions convergence plot
RUN184 ADA-UCB-6c2cb422-1_1 molecule ALP-POS-0c2c77e1-1_1 molecule 2.3 ± 0.1 2.4 ± 0.2 0.1 ± 0.2 work distributions convergence plot
RUN611 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-9_1 molecule 1.59 ± 0.08 1.6 ± 0.2 0.0 ± 0.2 work distributions convergence plot
RUN154 ADA-UCB-6c2cb422-1_1 molecule ADA-UCB-6c2cb422-1_1 molecule −0.03 ± 0.02 0.0 ± 0.2 0.0 ± 0.2 work distributions convergence plot
RUN607 ADA-UCB-6c2cb422-1_1 molecule JIN-POS-6dc588a4-6_1 molecule 2.1 ± 0.1 2.1 ± 0.2 0.0 ± 0.2 work distributions convergence plot
RUN34 ADA-UCB-6c2cb422-1_1 molecule ALP-POS-95b75b4d-5_1 molecule 1.36 ± 0.10 1.4 ± 0.2 0.0 ± 0.2 work distributions convergence plot
Last updated 2021-06-28T23:49:37.058576+00:00
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