Retrospective Transformations

retrospective transformations plot - all transformations retrospective transformations plot - reliable transformations retrospective transformations plot - no racemates
Showing 1 through 42 of 329
RUN Initial microstate Final microstate ΔΔG / kcal M-1 ΔΔGexp / kcal M-1 |ΔΔG-ΔΔGexp| / kcal M-1 Work distribution Convergence
RUN52 ADA-UCB-6c2cb422-1_1 molecule JAN-GHE-5a013bed-2_1 molecule −2.9 ± 0.1 1.5 ± 0.2 4.3 ± 0.2 work distributions convergence plot
RUN278 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-bfb445d4-2_1 molecule −2.3 ± 0.2 1.2 ± 0.2 3.5 ± 0.3 work distributions convergence plot
RUN257 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-bb423b95-7_1 molecule −0.9 ± 0.3 2.3 ± 0.2 3.2 ± 0.4 work distributions convergence plot
RUN218 ADA-UCB-6c2cb422-1_1 molecule MIC-UNK-08cd9c58-1_1 molecule 0.11 ± 0.06 2.7 ± 0.2 2.6 ± 0.2 work distributions convergence plot
RUN212 ADA-UCB-6c2cb422-1_1 molecule PET-UNK-8df914d1-2_1 molecule 3.8 ± 0.3 1.4 ± 0.2 2.4 ± 0.3 work distributions convergence plot
RUN50 ADA-UCB-6c2cb422-1_1 molecule JAN-GHE-5a013bed-1_1 molecule −0.5 ± 0.2 1.8 ± 0.2 2.3 ± 0.2 work distributions convergence plot
RUN300 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-c8e7a002-4_1 molecule 0.8 ± 0.3 2.8 ± 0.2 1.9 ± 0.3 work distributions convergence plot
RUN272 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-1e5f28a7-1_1 molecule −0.2 ± 0.2 2.1 ± 0.2 1.9 ± 0.3 work distributions convergence plot
RUN273 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-1e5f28a7-1_2 molecule 7.2 ± 0.4 2.1 ± 0.2 1.9 ± 0.4 work distributions convergence plot
RUN208 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-0bc33984-1_2 molecule 4.0 ± 0.2 2.4 ± 0.2 1.9 ± 0.3 work distributions convergence plot
RUN211 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-0bc33984-1_3 molecule 4.2 ± 0.2 2.4 ± 0.2 1.9 ± 0.3 work distributions convergence plot
RUN207 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-0bc33984-1_1 molecule 4.4 ± 0.2 2.4 ± 0.2 1.9 ± 0.3 work distributions convergence plot
RUN210 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-0bc33984-1_4 molecule 5.7 ± 0.2 2.4 ± 0.2 1.9 ± 0.3 work distributions convergence plot
RUN288 ADA-UCB-6c2cb422-1_1 molecule ALP-POS-8b8a49e1-6_1 molecule 0.4 ± 0.2 2.6 ± 0.2 1.7 ± 0.3 work distributions convergence plot
RUN292 ADA-UCB-6c2cb422-1_1 molecule ALP-POS-8b8a49e1-6_2 molecule 3.5 ± 0.2 2.6 ± 0.2 1.7 ± 0.3 work distributions convergence plot
RUN258 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-bb423b95-5_1 molecule 3.7 ± 0.1 2.0 ± 0.2 1.7 ± 0.2 work distributions convergence plot
RUN255 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-bb423b95-1_1 molecule 0.04 ± 0.04 1.4 ± 0.2 1.4 ± 0.2 work distributions convergence plot
RUN31 ADA-UCB-6c2cb422-1_1 molecule JAN-GHE-83b26c96-22_1 molecule 4.3 ± 0.4 2.9 ± 0.2 1.4 ± 0.4 work distributions convergence plot
RUN183 ADA-UCB-6c2cb422-1_1 molecule ALP-POS-0c2c77e1-1_1 molecule 3.8 ± 0.3 2.4 ± 0.2 1.4 ± 0.3 work distributions convergence plot
RUN4 ADA-UCB-6c2cb422-1_1 molecule TRY-UNI-714a760b-3_1 molecule 2.3 ± 0.3 1.0 ± 0.2 1.2 ± 0.3 work distributions convergence plot
RUN269 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-f7918075-5_1 molecule −0.13 ± 0.03 1.1 ± 0.2 1.2 ± 0.2 work distributions convergence plot
RUN2 ADA-UCB-6c2cb422-1_1 molecule TRY-UNI-714a760b-6_1 molecule 3.3 ± 0.3 2.1 ± 0.2 1.2 ± 0.3 work distributions convergence plot
RUN277 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-14ad9fe9-1_1 molecule 0.3 ± 0.2 1.4 ± 0.2 1.1 ± 0.3 work distributions convergence plot
RUN312 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-199e2e7c-1_1 molecule 2.0 ± 0.2 1.2 ± 0.2 0.8 ± 0.2 work distributions convergence plot
RUN22 ADA-UCB-6c2cb422-1_1 molecule JAN-GHE-83b26c96-8_2 molecule 0.7 ± 0.3 1.9 ± 0.2 0.7 ± 0.4 work distributions convergence plot
RUN23 ADA-UCB-6c2cb422-1_1 molecule JAN-GHE-83b26c96-8_1 molecule 8.2 ± 0.3 1.9 ± 0.2 0.7 ± 0.3 work distributions convergence plot
RUN260 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-bb423b95-2_1 molecule 0.6 ± 0.1 1.4 ± 0.2 0.7 ± 0.2 work distributions convergence plot
RUN40 ADA-UCB-6c2cb422-1_1 molecule ALP-POS-95b75b4d-5_1 molecule 2.1 ± 0.2 1.4 ± 0.2 0.7 ± 0.2 work distributions convergence plot
RUN184 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-50fe53e8-1_1 molecule 2.6 ± 0.2 2.0 ± 0.2 0.6 ± 0.3 work distributions convergence plot
RUN149 ADA-UCB-6c2cb422-1_1 molecule SAM-UNK-2684b532-12_1 molecule 1.4 ± 0.2 1.9 ± 0.2 0.5 ± 0.2 work distributions convergence plot
RUN199 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-976da9a6-1_1 molecule 2.2 ± 0.3 1.7 ± 0.2 0.5 ± 0.3 work distributions convergence plot
RUN5 ADA-UCB-6c2cb422-1_1 molecule TRY-UNI-714a760b-18_2 molecule 2.2 ± 0.2 2.1 ± 0.2 0.5 ± 0.2 work distributions convergence plot
RUN1 ADA-UCB-6c2cb422-1_1 molecule TRY-UNI-714a760b-18_1 molecule 4.3 ± 0.3 2.1 ± 0.2 0.5 ± 0.3 work distributions convergence plot
RUN67 ADA-UCB-6c2cb422-1_1 molecule EDG-MED-0da5ad92-2_1 molecule 2.1 ± 0.2 2.6 ± 0.2 0.4 ± 0.3 work distributions convergence plot
RUN57 ADA-UCB-6c2cb422-1_1 molecule JAN-GHE-5a013bed-3_1 molecule 1.8 ± 0.3 1.5 ± 0.2 0.4 ± 0.3 work distributions convergence plot
RUN271 ADA-UCB-6c2cb422-1_1 molecule MAT-POS-f7918075-8_1 molecule 2.1 ± 0.3 1.7 ± 0.2 0.4 ± 0.4 work distributions convergence plot
RUN344 ADA-UCB-6c2cb422-1_1 molecule MIC-UNK-50cce87d-1_1 molecule 0.03 ± 0.03 0.3 ± 0.2 0.3 ± 0.2 work distributions convergence plot
RUN189 ADA-UCB-6c2cb422-1_1 molecule EDJ-MED-00c1612e-1_1 molecule 0.4 ± 0.2 0.1 ± 0.2 0.3 ± 0.3 work distributions convergence plot
RUN340 ADA-UCB-6c2cb422-1_1 molecule MIC-UNK-50cce87d-3_1 molecule −0.3 ± 0.2 −0.5 ± 0.2 0.2 ± 0.2 work distributions convergence plot
RUN46 ADA-UCB-6c2cb422-1_1 molecule JAN-GHE-5a013bed-11_1 molecule 2.3 ± 0.3 2.5 ± 0.2 0.2 ± 0.3 work distributions convergence plot
RUN215 ADA-UCB-6c2cb422-1_1 molecule PET-UNK-8df914d1-4_1 molecule 2.9 ± 0.7 2.9 ± 0.2 0.0 ± 0.7 work distributions convergence plot
RUN152 ADA-UCB-6c2cb422-1_1 molecule ADA-UCB-6c2cb422-1_1 molecule −0.01 ± 0.03 0.0 ± 0.2 0.0 ± 0.2 work distributions convergence plot
Last updated 2021-07-30T06:24:53.618643+00:00
Generated by fah-xchem version pre-sprint-5+76.g1ae3402.dirty