COVID Moonshot Sprint 5
Summary
Compounds
(current)
Microstates
Transformations
Reliable transformations
MAT-POS-b3e365b9-1
Data
Compound ID
MAT-POS-b3e365b9-1
ΔG / kcal M
-1
−9.75
± 0.04
IC50 / µM
TBD
pIC50
6.85022023241995
Transformations
RUN
Initial microstate
Final microstate
ΔΔG / kcal M
-1
Work distributions
Convergence
RUN95
MAT-POS-b3e365b9-1_1
sdf
pdb
DAR-DIA-5ff57136-12_2
sdf
pdb
−2.9
± 0.2
RUN0
MAT-POS-b3e365b9-1_1
sdf
pdb
VLA-UCB-34f3ed0c-21_2
sdf
pdb
−2.8
± 0.4
RUN92
MAT-POS-b3e365b9-1_1
sdf
pdb
DAR-DIA-5ff57136-13_1
sdf
pdb
−2.7
± 0.1
RUN31
MAT-POS-b3e365b9-1_1
sdf
pdb
EDJ-MED-28ec730d-5_1
sdf
pdb
−2.6
± 0.2
RUN76
MAT-POS-b3e365b9-1_1
sdf
pdb
VLA-UCB-34f3ed0c-8_1
sdf
pdb
−2.6
± 0.2
RUN72
MAT-POS-b3e365b9-1_1
sdf
pdb
VLA-UCB-34f3ed0c-9_1
sdf
pdb
−2.6
± 0.3
RUN42
MAT-POS-b3e365b9-1_1
sdf
pdb
MAK-UNK-8be7dca9-6_1
sdf
pdb
−2.27
± 0.09
RUN49
MAT-POS-b3e365b9-1_1
sdf
pdb
MAK-UNK-3875bbc8-2_1
sdf
pdb
−2.21
± 0.07
RUN69
MAT-POS-b3e365b9-1_1
sdf
pdb
DAR-DIA-5ff57136-17_1
sdf
pdb
−2.2
± 0.2
RUN41
MAT-POS-b3e365b9-1_1
sdf
pdb
NAU-LAT-b7d8c353-8_1
sdf
pdb
−2.17
± 0.09
RUN70
MAT-POS-b3e365b9-1_1
sdf
pdb
JOH-SUS-a69c159d-6_1
sdf
pdb
−2.13
± 0.05
RUN27
MAT-POS-b3e365b9-1_1
sdf
pdb
VLA-UCB-34f3ed0c-21_1
sdf
pdb
−2.1
± 0.3
RUN71
MAT-POS-b3e365b9-1_1
sdf
pdb
JOH-SUS-a69c159d-7_1
sdf
pdb
−2.08
± 0.05
RUN7
MAT-POS-b3e365b9-1_1
sdf
pdb
EDJ-MED-e4b030d8-6_1
sdf
pdb
−1.7
± 0.1
RUN77
MAT-POS-b3e365b9-1_1
sdf
pdb
EDJ-MED-28ec730d-2_1
sdf
pdb
−1.6
± 0.2
RUN93
MAT-POS-b3e365b9-1_1
sdf
pdb
DAR-DIA-0d514e7d-4_1
sdf
pdb
−1.6
± 0.2
RUN94
MAT-POS-b3e365b9-1_1
sdf
pdb
VLA-UCB-50c39ae8-1_1
sdf
pdb
−1.5
± 0.2
RUN14
MAT-POS-b3e365b9-1_1
sdf
pdb
BEN-BAS-5c03e89e-1_2
sdf
pdb
−1.5
± 0.1
RUN6
MAT-POS-b3e365b9-1_1
sdf
pdb
DAR-DIA-0d514e7d-28_1
sdf
pdb
−1.37
± 0.09
RUN2
MAT-POS-b3e365b9-1_1
sdf
pdb
MAK-UNK-8be7dca9-1_1
sdf
pdb
−1.3
± 0.1
RUN65
MAT-POS-b3e365b9-1_1
sdf
pdb
EDJ-MED-28ec730d-4_1
sdf
pdb
−1.3
± 0.2
RUN34
MAT-POS-b3e365b9-1_1
sdf
pdb
MAK-UNK-83e0a0b4-2_1
sdf
pdb
−1.3
± 0.3
RUN32
MAT-POS-b3e365b9-1_1
sdf
pdb
MAK-UNK-3875bbc8-1_1
sdf
pdb
−1.20
± 0.09
RUN40
MAT-POS-b3e365b9-1_1
sdf
pdb
PET-UNK-29afea89-1_1
sdf
pdb
−1.1
± 0.1
RUN52
MAT-POS-b3e365b9-1_1
sdf
pdb
JOH-SUS-a69c159d-5_1
sdf
pdb
−1.07
± 0.03
RUN43
MAT-POS-b3e365b9-1_1
sdf
pdb
ADA-UCB-dc2b944c-16_1
sdf
pdb
−0.99
± 0.10
RUN50
MAT-POS-b3e365b9-1_1
sdf
pdb
JOH-SUS-a69c159d-2_1
sdf
pdb
−0.98
± 0.03
RUN19
MAT-POS-b3e365b9-1_1
sdf
pdb
MAK-UNK-8be7dca9-5_1
sdf
pdb
−0.96
± 0.08
RUN23
MAT-POS-b3e365b9-1_1
sdf
pdb
ALP-POS-d3acb8cc-1_1
sdf
pdb
−0.94
± 0.08
RUN9
MAT-POS-b3e365b9-1_1
sdf
pdb
DAR-DIA-6a508060-10_2
sdf
pdb
−0.92
± 0.10
RUN75
MAT-POS-b3e365b9-1_1
sdf
pdb
JOH-UNI-f51e3bbc-4_1
sdf
pdb
−0.9
± 0.1
RUN56
MAT-POS-b3e365b9-1_1
sdf
pdb
MAK-UNK-8be7dca9-4_1
sdf
pdb
−0.90
± 0.08
RUN13
MAT-POS-b3e365b9-1_1
sdf
pdb
MAT-POS-8a69d52e-4_2
sdf
pdb
−0.89
± 0.05
RUN22
MAT-POS-b3e365b9-1_1
sdf
pdb
EDJ-MED-e4b030d8-3_1
sdf
pdb
−0.85
± 0.09
RUN18
MAT-POS-b3e365b9-1_1
sdf
pdb
DAR-DIA-0d514e7d-8_1
sdf
pdb
−0.85
± 0.07
RUN21
MAT-POS-b3e365b9-1_1
sdf
pdb
MAT-POS-8a69d52e-1_4
sdf
pdb
−0.83
± 0.09
RUN73
MAT-POS-b3e365b9-1_1
sdf
pdb
DAR-DIA-0d514e7d-25_1
sdf
pdb
−0.8
± 0.1
RUN1
MAT-POS-b3e365b9-1_1
sdf
pdb
JAG-UCB-706446eb-4_1
sdf
pdb
−0.8
± 0.2
RUN12
MAT-POS-b3e365b9-1_1
sdf
pdb
EDJ-MED-e4b030d8-11_1
sdf
pdb
−0.81
± 0.06
RUN96
MAT-POS-b3e365b9-1_1
sdf
pdb
ALP-POS-477dc5b7-3_1
sdf
pdb
−0.8
± 0.2
RUN8
MAT-POS-b3e365b9-1_1
sdf
pdb
EDJ-MED-e4b030d8-13_1
sdf
pdb
−0.68
± 0.09
RUN29
MAT-POS-b3e365b9-1_1
sdf
pdb
MAK-UNK-8be7dca9-7_1
sdf
pdb
−0.65
± 0.08
RUN97
MAT-POS-b3e365b9-1_1
sdf
pdb
BEN-BAS-5c03e89e-1_1
sdf
pdb
−0.6
± 0.2
RUN79
MAT-POS-b3e365b9-1_1
sdf
pdb
DAR-DIA-0d514e7d-1_1
sdf
pdb
−0.5
± 0.1
RUN33
MAT-POS-b3e365b9-1_1
sdf
pdb
BEN-DND-c852c98b-4_1
sdf
pdb
−0.53
± 0.04
RUN81
MAT-POS-b3e365b9-1_1
sdf
pdb
DAR-DIA-23e5a6a0-2_1
sdf
pdb
−0.5
± 0.4
RUN25
MAT-POS-b3e365b9-1_1
sdf
pdb
BEN-DND-c852c98b-1_1
sdf
pdb
−0.47
± 0.04
RUN55
MAT-POS-b3e365b9-1_1
sdf
pdb
PET-UNK-29afea89-2_1
sdf
pdb
−0.5
± 0.1
RUN26
MAT-POS-b3e365b9-1_1
sdf
pdb
DAR-DIA-6a508060-3_1
sdf
pdb
−0.39
± 0.06
RUN20
MAT-POS-b3e365b9-1_1
sdf
pdb
ALP-POS-696356e4-1_1
sdf
pdb
−0.16
± 0.03
RUN53
MAT-POS-b3e365b9-1_1
sdf
pdb
BEN-DND-c852c98b-6_1
sdf
pdb
−0.15
± 0.06
RUN37
MAT-POS-b3e365b9-1_1
sdf
pdb
MAT-POS-8a69d52e-1_3
sdf
pdb
−0.15
± 0.04
RUN36
MAT-POS-b3e365b9-1_1
sdf
pdb
EDJ-MED-e4b030d8-2_1
sdf
pdb
−0.15
± 0.04
RUN54
MAT-POS-b3e365b9-1_1
sdf
pdb
BEN-DND-c852c98b-5_1
sdf
pdb
−0.13
± 0.08
RUN59
MAT-POS-b3e365b9-1_1
sdf
pdb
MAK-UNK-8be7dca9-2_1
sdf
pdb
−0.08
± 0.09
RUN38
MAT-POS-b3e365b9-1_1
sdf
pdb
ALP-POS-d3acb8cc-4_1
sdf
pdb
−0.05
± 0.05
RUN60
MAT-POS-b3e365b9-1_1
sdf
pdb
NAU-LAT-0543f7f2-10_2
sdf
pdb
−0.0
± 0.3
RUN17
MAT-POS-b3e365b9-1_1
sdf
pdb
MAT-POS-f7918075-1_1
sdf
pdb
0.01
± 0.03
RUN15
MAT-POS-b3e365b9-1_1
sdf
pdb
VLA-UCB-1dbca3b4-15_1
sdf
pdb
0.01
± 0.02
RUN39
MAT-POS-b3e365b9-1_1
sdf
pdb
MAT-POS-11b63608-1_1
sdf
pdb
0.02
± 0.05
RUN16
MAT-POS-b3e365b9-1_1
sdf
pdb
MAT-POS-b3e365b9-1_1
sdf
pdb
0.02
± 0.02
RUN44
MAT-POS-b3e365b9-1_1
sdf
pdb
EDJ-MED-e4b030d8-8_1
sdf
pdb
0.03
± 0.08
RUN85
MAT-POS-b3e365b9-1_1
sdf
pdb
DAR-DIA-0d514e7d-29_1
sdf
pdb
0.1
± 0.2
RUN83
MAT-POS-b3e365b9-1_1
sdf
pdb
EDJ-MED-e4b030d8-7_1
sdf
pdb
0.1
± 0.1
RUN35
MAT-POS-b3e365b9-1_1
sdf
pdb
BEN-DND-c852c98b-7_1
sdf
pdb
0.18
± 0.05
RUN91
MAT-POS-b3e365b9-1_1
sdf
pdb
DAR-DIA-23e5a6a0-3_2
sdf
pdb
0.2
± 0.5
RUN67
MAT-POS-b3e365b9-1_1
sdf
pdb
ADA-UCB-dc2b944c-11_1
sdf
pdb
0.20
± 0.07
RUN61
MAT-POS-b3e365b9-1_1
sdf
pdb
BEN-DND-c852c98b-2_1
sdf
pdb
0.23
± 0.06
RUN89
MAT-POS-b3e365b9-1_1
sdf
pdb
VLA-UCB-05e51b3f-13_1
sdf
pdb
0.2
± 0.3
RUN88
MAT-POS-b3e365b9-1_1
sdf
pdb
DAR-DIA-23e5a6a0-2_2
sdf
pdb
0.3
± 0.3
RUN46
MAT-POS-b3e365b9-1_1
sdf
pdb
EDJ-MED-e4b030d8-10_1
sdf
pdb
0.33
± 0.10
RUN82
MAT-POS-b3e365b9-1_1
sdf
pdb
DAR-DIA-6a508060-4_2
sdf
pdb
0.4
± 0.1
RUN51
MAT-POS-b3e365b9-1_1
sdf
pdb
ADA-UCB-dc2b944c-10_1
sdf
pdb
0.39
± 0.09
RUN47
MAT-POS-b3e365b9-1_1
sdf
pdb
MAK-UNK-8be7dca9-9_1
sdf
pdb
0.60
± 0.06
RUN11
MAT-POS-b3e365b9-1_1
sdf
pdb
EDJ-MED-e4b030d8-1_1
sdf
pdb
0.6
± 0.1
RUN57
MAT-POS-b3e365b9-1_1
sdf
pdb
MAK-UNK-8be7dca9-8_1
sdf
pdb
0.65
± 0.07
RUN84
MAT-POS-b3e365b9-1_1
sdf
pdb
DAR-DIA-23e5a6a0-5_1
sdf
pdb
0.7
± 0.4
RUN68
MAT-POS-b3e365b9-1_1
sdf
pdb
DAR-DIA-6a508060-8_1
sdf
pdb
0.7
± 0.1
RUN28
MAT-POS-b3e365b9-1_1
sdf
pdb
DAR-DIA-6a508060-13_2
sdf
pdb
0.7
± 0.3
RUN58
MAT-POS-b3e365b9-1_1
sdf
pdb
ADA-UCB-dc2b944c-9_1
sdf
pdb
0.7
± 0.1
RUN64
MAT-POS-b3e365b9-1_1
sdf
pdb
ADA-UCB-dc2b944c-12_1
sdf
pdb
0.81
± 0.05
RUN90
MAT-POS-b3e365b9-1_1
sdf
pdb
DAR-DIA-6a508060-9_2
sdf
pdb
0.8
± 0.3
RUN10
MAT-POS-b3e365b9-1_1
sdf
pdb
VLA-UCB-1dbca3b4-14_1
sdf
pdb
0.85
± 0.10
RUN45
MAT-POS-b3e365b9-1_1
sdf
pdb
BEN-DND-c852c98b-3_1
sdf
pdb
0.86
± 0.08
RUN48
MAT-POS-b3e365b9-1_1
sdf
pdb
MAK-UNK-8be7dca9-3_2
sdf
pdb
0.9
± 0.1
RUN80
MAT-POS-b3e365b9-1_1
sdf
pdb
DAR-DIA-23e5a6a0-5_2
sdf
pdb
1.0
± 0.3
RUN4
MAT-POS-b3e365b9-1_1
sdf
pdb
ADA-UCB-dc2b944c-7_1
sdf
pdb
0.98
± 0.06
RUN5
MAT-POS-b3e365b9-1_1
sdf
pdb
ADA-UCB-dc2b944c-5_1
sdf
pdb
1.01
± 0.05
RUN63
MAT-POS-b3e365b9-1_1
sdf
pdb
JOH-SUS-a69c159d-1_1
sdf
pdb
1.06
± 0.05
RUN30
MAT-POS-b3e365b9-1_1
sdf
pdb
ADA-UCB-dc2b944c-8_1
sdf
pdb
1.27
± 0.05
RUN86
MAT-POS-b3e365b9-1_1
sdf
pdb
MAK-UNK-8be7dca9-10_3
sdf
pdb
1.50
± 0.08
RUN74
MAT-POS-b3e365b9-1_1
sdf
pdb
ALP-UNI-4b8a177c-1_1
sdf
pdb
2.0
± 0.2
RUN62
MAT-POS-b3e365b9-1_1
sdf
pdb
EDJ-MED-28ec730d-1_1
sdf
pdb
2.2
± 0.2
RUN24
MAT-POS-b3e365b9-1_1
sdf
pdb
MAK-UNK-8be7dca9-3_4
sdf
pdb
2.3
± 0.1
RUN87
MAT-POS-b3e365b9-1_1
sdf
pdb
JOH-UNI-f51e3bbc-3_1
sdf
pdb
2.4
± 0.2
RUN66
MAT-POS-b3e365b9-1_1
sdf
pdb
MAK-UNK-8be7dca9-10_1
sdf
pdb
3.1
± 0.1
RUN3
MAT-POS-b3e365b9-1_1
sdf
pdb
JAG-UCB-706446eb-3_1
sdf
pdb
3.2
± 0.2
RUN98
MAT-POS-b3e365b9-1_1
sdf
pdb
JOH-SUS-a69c159d-3_1
sdf
pdb
3.8
± 0.2
RUN99
MAT-POS-b3e365b9-1_1
sdf
pdb
DAR-DIA-6a508060-13_1
sdf
pdb
4.5
± 0.3
Last updated 2021-01-29T14:28:41.668428+00:00
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