Protein sequence
Chain A:
MQPASAKWXDRRDXVFIEFCVEDSKDVNVNFEKSKLTFSCLGGSDNFKHLNEIDLFHCIDPNDSKHKRTDRSILCCLRKGESGQSWPRLTKERAKLNWLSVDFNNWKDWE

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
13840-61.1982-49.1982-4.07988-24.8147-0.299613-10.3915-19.9489-4.07988
25799-55.3506-39.3506-4.25774-23.5401-0.297194-9.69232-16.7354-4.25774
31475-53.9308-45.9308-4.9028-24.2497-0.354276-10.1004-20.6525-4.9028
46789-53.625-45.625-4.875-24.1122-0.357095-10.0888-20.515-4.875
54584-53.2357-47.2357-4.43631-23.2528-0.324138-9.72102-20.6321-4.43631
64584-53.0385-47.0385-4.41987-23.1667-0.322937-9.685-20.5459-4.41987
7857-51.3236-45.3236-5.13236-23.8223-0.37698-9.97664-21.0373-5.13236
81069-49.4768-49.4768-3.53406-20.5286-0.254772-8.54381-20.5286-3.53406
92528-49.1529-39.1529-4.46845-22.1013-0.32289-9.20559-17.6049-4.46845
108992-48.8343-48.8343-4.43948-21.9581-0.321021-9.14803-21.9581-3.75649
118390-48.7411-48.7411-3.74931-20.7291-0.270522-8.62974-20.7291-3.74931
122727-48.4993-36.4993-2.30949-17.5791-0.167088-7.32497-13.2295-2.30949
132727-48.4756-36.4756-2.30836-17.5705-0.167006-7.32138-13.2209-2.30836
140000003512-47.5713-47.5713-5.2857-22.8699-0.406085-9.7223-22.8699-4.75713
158391-47.2164-47.2164-3.63203-20.0807-0.26206-8.35979-20.0807-3.14776
163182-47.1801-43.1801-6.74001-24.6638-0.480949-10.2299-22.5727-5.89751
175816-47.1698-43.1698-5.24109-22.6769-0.386131-9.50651-20.7539-5.24109
188248-45.4952-41.4952-4.13593-20.4567-0.294956-8.48326-18.6581-4.13593
197174-43.9047-41.9047-6.2721-22.9515-0.461669-9.61872-21.906-5.48809
202748-41.9718-27.9718-1.90781-14.979-0.137046-6.22673-9.98267-1.82486
218386-30.0329-30.0329-2.00219-12.1777-0.144188-5.0665-12.1777-2.00219
2220110407171758f_ddd0.79456722.79460.03178270.2717380.002242610.1122897.795630.0317827
23233025.849935.84990.8913768.413820.0648443.5123311.66870.891376
24273047.600969.60091.4875314.99340.1076066.2472521.92291.48753
25275061.310785.31071.857919.11460.133767.9518226.5971.80326
26450664.495888.49581.9544220.10760.1388898.3286927.591.95442
27233181.893893.89382.8239226.65540.20542911.127330.56122.82392
28273089.4328111.4332.7947828.16960.2021711.737435.09912.79478
291109368.35398.358.37159104.3380.5935943.1853112.8368.37159
302749664.627702.62712.3079175.8380.89019373.2622185.89212.0841
318385880.426930.42613.3398217.860.96044490.6329230.23313.3398
3283841397.831459.8316.2538316.681.13338130.345330.72715.8844

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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