Protein sequence
Docking Ligand Ranking
De NovoRankLigand NameSCORESCORE
RB_PEN
SCORE
NORM_HEVATOMS
SCORE
NORM_CRT_HEVATOMS
SCORE
NORM_WEIGHT
SCORE
NORM_CRT_WEIGHT
SCORE
RB_PEN_NORM_CRT_HEVATOMS
SCORE
NORM_CONTACT
10000006595-78.203-44.203-1.73785-21.9863-0.122484-9.08186-12.4274-1.77734
20000002623-73.6585-59.6585-2.45528-23.7055-0.176764-9.86157-19.1999-2.72809
30000000942-73.5361-51.5361-2.298-23.1624-0.164008-9.60775-16.2328-2.298
40000002900-73.2893-51.2893-2.29029-23.0847-0.163457-9.57551-16.1551-2.29029
50000000453-73.0169-51.0169-2.28178-22.9989-0.16285-9.53992-16.0693-2.28178
60000006592-71.5266-51.5266-2.2352-22.5295-0.160246-9.35924-16.2298-2.30731
70000005395-69.1751-29.1751-1.57216-19.5944-0.110755-8.09259-8.26409-1.60872
80000000514-67.108-27.108-1.52518-19.0089-0.107445-7.85077-7.67856-2.03358
90000001375-63.1994-37.1994-1.54145-18.3281-0.109563-7.59213-10.788-1.91513
100000000549-61.8062-39.8062-2.47225-21.1374-0.174444-8.73454-13.6135-2.57526
110000000575-61.3538-39.3538-2.45415-20.9827-0.173167-8.6706-13.4588-2.45415
120000006594-60.2794-40.2794-2.15283-19.851-0.149073-8.15164-13.2647-2.51164
131629-59.9101-41.9101-2.21889-19.97-0.154263-8.21147-13.97-2.21889
140000004088-59.7912-33.7912-1.45832-17.3397-0.103655-7.1827-9.7996-1.92875
150000002163-59.7381-37.7381-2.38952-20.4301-0.168607-8.44227-12.9062-2.59731
160000005712-59.0426-33.0426-1.44006-17.1226-0.102357-7.09277-9.58252-1.64007
17639-58.8435-44.8435-2.10155-19.3781-0.151518-8.06529-14.7677-2.10155
180000000521-56.9371-34.9371-2.27749-19.4722-0.160701-8.04644-11.9483-2.71129
1920110407171758f_ddd-56.6698-34.6698-2.26679-19.3808-0.159947-8.00866-11.8569-2.83349
200000000299-56.2664-50.2664-1.70504-17.5419-0.123206-7.30651-15.6713-2.08394
2120110407235928f_ddd-56.0537-50.0537-1.6986-17.4756-0.122741-7.2789-15.605-2.15591
220000006591-55.3575-49.3575-1.6775-17.2586-0.121216-7.18849-15.388-2.51625
230000005587-55.0559-29.0559-1.34283-15.9665-0.0954457-6.61386-8.42636-2.294
240000006590-53.1305-47.1305-1.61001-16.5643-0.11634-6.8993-14.6937-2.12522
250000002278-52.7405-46.7405-1.5982-16.4427-0.115486-6.84866-14.5721-2.63702
260000002026-52.5067-46.5067-1.59111-16.3698-0.114974-6.8183-14.4992-1.94469
270000006597-51.7094-33.7094-1.91516-17.2365-0.133147-7.08746-11.2365-2.35043
2820110408181639f_ddd-50.5019-44.5019-1.53036-15.7448-0.110584-6.55797-13.8742-2.29554
2920110408181639f_ddd-50.4771-44.4771-1.52961-15.7371-0.11053-6.55475-13.8665-2.29442
300000007390-50.3722-36.3722-1.67907-16.2113-0.120882-6.74395-11.7057-1.79901
312374-50.2928-30.2928-1.8627-16.7643-0.128831-6.88141-10.0976-2.01171
320000003043-48.1755-42.1755-1.45986-15.0195-0.10549-6.25587-13.1489-1.72056
330000000425-36.9969-14.9969-1.47988-12.6528-0.104421-5.22846-5.12888-1.60856

Number of generations (max=50):
Population size per generation(max=40):
Property name Minimal value Maximal value Weight in final score
Molecular weight
XLogp
Number of atoms (H excluded)
Number of h-donors
Number of h-acceptors
Polar solvent accessible surface area
Volume
Area
Molecular Refractivity
Radius of gyration
Length
Moment of inertia Ixx
Moment of inertia Iyy
Number of rotatable bonds
Number of rings
Number of aromatic rings
Lipinski rules
(+ maximal number of atoms)
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