Retrospective Transformations

retrospective transformations plot (enantiomerically pure compounds only)
Showing 1 through 23 of 23
RUN Atom map Initial microstate Final microstate ΔΔGcalc / kcal M-1 ΔΔGexp / kcal M-1 |ΔΔG-ΔΔGexp| / kcal M-1 Work distribution Bootstrapping Convergence
RUN1150 MAT-POS-c7726e07-5_1 molecule LUO-POS-868e8996-12_2 molecule −1.7 ± 0.3 3.0 ± 0.2 4.7 ± 0.3 work distributions bootstrapping convergence
RUN1142 MAT-POS-c7726e07-5_1 molecule MAT-POS-c7726e07-6_2 molecule −1.2 ± 0.3 3.0 ± 0.2 4.2 ± 0.3 work distributions bootstrapping convergence
RUN1141 MAT-POS-c7726e07-5_1 molecule MAT-POS-c7726e07-6_1 molecule −0.05 ± 0.03 3.0 ± 0.2 3.1 ± 0.2 work distributions bootstrapping convergence
RUN1138 MAT-POS-c7726e07-5_1 molecule MAT-POS-c7726e07-6_1 molecule −0.0015 ± 0.0010 3.0 ± 0.2 3.0 ± 0.2 work distributions bootstrapping convergence
RUN1149 MAT-POS-c7726e07-5_1 molecule LUO-POS-868e8996-12_1 molecule 0.000 ± 0.001 3.0 ± 0.2 3.0 ± 0.2 work distributions bootstrapping convergence
RUN1152 MAT-POS-c7726e07-5_1 molecule LUO-POS-868e8996-12_1 molecule 0.00 ± 0.03 3.0 ± 0.2 3.0 ± 0.2 work distributions bootstrapping convergence
RUN1143 MAT-POS-c7726e07-5_1 molecule MAT-POS-c7726e07-6_1 molecule 0.03 ± 0.02 3.0 ± 0.2 3.0 ± 0.2 work distributions bootstrapping convergence
RUN1148 MAT-POS-c7726e07-5_1 molecule LUO-POS-868e8996-12_1 molecule 0.04 ± 0.02 3.0 ± 0.2 3.0 ± 0.2 work distributions bootstrapping convergence
RUN1650 MAT-POS-c7726e07-5_1 molecule LUO-POS-868e8996-10_1 molecule 1.0 ± 0.9 3.6 ± 0.2 2.5 ± 0.9 work distributions bootstrapping convergence
RUN1259 MAT-POS-c7726e07-5_1 molecule LUO-POS-868e8996-7_1 molecule 1.8 ± 0.3 4.1 ± 0.2 2.3 ± 0.4 work distributions bootstrapping convergence
RUN1096 MAT-POS-c7726e07-5_1 molecule VLA-UCB-05e51b3f-5_1 molecule 1.9 ± 0.2 3.7 ± 0.2 1.8 ± 0.3 work distributions bootstrapping convergence
RUN1265 MAT-POS-c7726e07-5_1 molecule LUO-POS-868e8996-8_1 molecule 1.9 ± 0.3 0.3 ± 0.2 1.6 ± 0.3 work distributions bootstrapping convergence
RUN1517 MAT-POS-c7726e07-5_1 molecule MIK-ENA-5d9157e9-2_1 molecule 2.1 ± 0.7 3.0 ± 0.2 0.9 ± 0.8 work distributions bootstrapping convergence
RUN1098 MAT-POS-c7726e07-5_1 molecule VLA-UCB-50c39ae8-2_1 molecule 1.5 ± 0.2 0.7 ± 0.2 0.8 ± 0.3 work distributions bootstrapping convergence
RUN1140 MAT-POS-c7726e07-5_1 molecule MAT-POS-c7726e07-5_2 molecule 0.5 ± 0.3 0.0 ± 0.2 0.5 ± 0.3 work distributions bootstrapping convergence
RUN1147 MAT-POS-c7726e07-5_1 molecule LUO-POS-868e8996-11_2 molecule 0.2 ± 0.3 0.0 ± 0.2 0.2 ± 0.3 work distributions bootstrapping convergence
RUN1518 MAT-POS-c7726e07-5_1 molecule MIK-ENA-5d9157e9-2_1 molecule 3.2 ± 1.0 3.0 ± 0.2 0.1 ± 1.0 work distributions bootstrapping convergence
RUN1144 MAT-POS-c7726e07-5_1 molecule LUO-POS-868e8996-11_1 molecule −0.03 ± 0.02 0.0 ± 0.2 0.0 ± 0.2 work distributions bootstrapping convergence
RUN1139 MAT-POS-c7726e07-5_1 molecule MAT-POS-c7726e07-5_1 molecule 0.02 ± 0.02 0.0 ± 0.2 0.0 ± 0.2 work distributions bootstrapping convergence
RUN1146 MAT-POS-c7726e07-5_1 molecule LUO-POS-868e8996-11_1 molecule −0.00 ± 0.02 0.0 ± 0.2 0.0 ± 0.2 work distributions bootstrapping convergence
RUN1145 MAT-POS-c7726e07-5_1 molecule LUO-POS-868e8996-11_1 molecule 0.001 ± 0.001 0.0 ± 0.2 0.0 ± 0.2 work distributions bootstrapping convergence
RUN1136 MAT-POS-c7726e07-5_1 molecule MAT-POS-c7726e07-5_1 molecule 0.001 ± 0.001 0.0 ± 0.2 0.0 ± 0.2 work distributions bootstrapping convergence
RUN1137 MAT-POS-c7726e07-5_1 molecule MAT-POS-c7726e07-5_1 molecule 0.00 ± 0.02 0.0 ± 0.2 0.0 ± 0.2 work distributions bootstrapping convergence
Last updated 2022-02-20T17:14:59.283848+00:00
Generated by fah-xchem version pre-sprint-5+177.gc0e6636.dirty