Protein sequence
Chain A:
PNXKLTXFNMRGRAEIIRXIFAXLDIQXEDHRIEQADWPEIKSTLPFGKIPILEVDGLTLHQSLAIARXLTKNTDLAGNTEMEQCHVDAIVDTLDDFMSCFPWAEKKQDVKEQMFNELLTXNAPHLMQDLDTXLGGREWLIGNSVTWADFXWEICSTTLLVFKPDLLDNHPRLVTLRKKVQAIPAVANWIKRRPQTKLPNXKLTXFNMRGRAEIIRXIFAXLDIQXEDHRIEQADWPEIKSTLPFGKIPILEVDGLTLHQSLAIARXLTKNTDLAGNTEMEQCHVDAIVDTLDDFMSCFPWAEKKQDVKEQMFNELLTXNAPHLMQDLDTXLGGREWLIGNSVTWADFXWEICSTTLLVFKPDLLDNHPRLVTLRKKVQAIPAVANWIKRRPQTKLPNXKLTXFNMRGRAEIIRXIFAXLDIQXEDHRIEQADWPEIKSTLPFGKIPILEVDGLTLHQSLAIARXLTKNTDLAGNTEMEQCHVDAIVDTLDDFMSCFPWAMFNELLTXNAPHLMQDLDTXLGGREWLIGNSVTWADFXWEICSTTLLVFKPDLLDNHPRLVTLRKKVQAIPAVANWIKRRPQTKLPNXKLTXFNMRGRAEIIRXIFAXLDIQXEDHRIEQADWPEIKSTLPFGKIPILEVDGLTLHQSLAIARXLTKNTDLAGNTEMEQCHVDAIVDTLDDFMSELLTXNAPHLMQDLDTXLGGREWLIGNSVTWADFXWEICSTTLLVFKPDLLDNHPRLVTLRKKVQAIPAVANWIKRRPQTKL

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
  Con.-72.2373-52.2373-3.61186-26.6124-0.235825-10.7161-19.2444-3.43987
17889-87.6942-57.6942-2.92314-28.2226-0.213524-11.7977-18.5677-3.02394
21486-63.8902-49.8902-5.32418-27.9066-0.364683-11.4181-21.7915-4.25935
30000000511-63.704-47.704-2.19669-20.7348-0.158332-8.62914-15.527-2.05497
40000001933-63.6752-55.6752-2.89433-22.7246-0.21204-9.50867-19.8695-2.89433
50000000735-57.971-53.971-3.0511-21.725-0.228026-9.15099-20.2259-2.89855
60000001279-57.6328-51.6328-3.20182-21.991-0.237936-9.24556-19.7016-3.20182
70000001492-57.6032-53.6032-3.03175-21.5872-0.228352-9.1166-20.0881-3.38842
80000000528-57.5839-51.5839-3.03073-21.5799-0.224758-9.06649-19.3314-2.87919
90000002206-57.3391-33.3391-1.50892-17.0552-0.107285-7.06555-9.91651-1.47023
106685-57.2092-35.2092-1.33045-16.3296-0.0957114-6.79149-10.05-1.43023
116366-57.0709-51.0709-2.85354-21.0251-0.212781-8.84954-18.8147-2.85354
121290-55.8152-51.8152-3.28324-21.7071-0.234165-9.00207-20.1515-2.93764
137862-55.2941-43.2941-1.84314-17.7953-0.13399-7.42694-13.9333-1.90669
148241-55.1895-49.1895-4.59913-24.1062-0.320385-9.91886-21.4855-4.24535
150000000180-54.6534-52.6534-3.0363-20.8542-0.229415-8.81628-20.091-2.8765
160000003323-54.3561-48.3561-2.47073-19.3988-0.183471-8.1537-17.2575-2.47073
170000002884-54.1026-48.1026-2.57631-19.61-0.190302-8.22798-17.4353-2.45921
183851-53.4075-51.4075-3.33797-21.1948-0.240187-8.81559-20.4011-3.14162
190000002463-52.5894-42.5894-2.39043-18.7683-0.175173-7.85395-15.1994-2.19123
200000001010-50.6775-44.6775-2.30352-18.0859-0.168757-7.56771-15.9446-2.20337
21296-49.2645-47.2645-4.47859-22.1515-0.311548-9.11027-21.2522-4.10537
220000000314-43.53-27.53-1.31909-13.5712-0.0949594-5.64553-8.58291-1.40419
230000003446-36.3648-26.3648-1.39865-12.2751-0.101471-5.11959-8.89952-1.34684
240000002026-22.4156-16.4156-0.67926-6.98841-0.0490833-2.91079-5.11782-0.747186
2500000065900.6051676.605170.01833840.1886710.001325130.07858452.059270.0195215
2620110407235928f_ddd4.920110.92010.1490941.533920.01077350.6389043.404520.158713
27507026.953628.95360.8167778.403220.0592823.505259.026750.869472
28000000029931.072337.07230.9415859.687290.0680394.0349211.55791.00233
29000000738034.004340.00431.0304310.60140.07445924.4156612.4721.09691
3020110407160406f_ddd39.149259.14920.8510710.92620.06167374.5552816.50810.910447
31498750.755260.75521.4501515.51640.1042916.4526218.57351.53804
324990131.549151.5492.9233236.98440.20722215.306342.60733.20852
330000003112286.979296.9795.1246275.01030.37227931.298577.6245.2178
340000001703297.267307.2675.3083577.69940.38562632.420580.31325.50495
350000002602331.682345.6825.6217285.19960.40752235.524888.79585.52803
360000001962333.831341.8315.9612687.25640.43305736.408289.34746.06965
370000000906350.217362.2176.1441691.00090.44507637.934794.1196.4855
384988356.048382.0487.5754998.66030.53394640.7541105.8657.57549
394989367.435391.4357.98771102.5480.56456942.3993109.2467.98771
400000001126374.582386.5826.3488496.21940.4607740.135299.30186.57161
410000001887379.612389.6126.6598698.6390.48364641.1531101.2376.65986
420000002658459.165473.1657.65275117.2880.55459848.8996120.8647.78246
430000003405534.277542.2779.05554137.2410.65887757.2944139.2969.21167

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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