Protein sequence
Chain 1:
GIKVTAQPTDHNRKLHHIAMHGPALNTDEESXELVRAERTEHEXVXDVDQRRCCKKEEAAGLVLVGDLTNPPXHEFAXEGLKIRPACPXKIAVIGVFGVPGSGKSAIIKNL

Chain 2:
IVVGEXLVLSPVTRQDLVTSGKKENCQEITTDVMRQRGLEISARTVDSLLLNGCNRPVDVLXVDEAFACHSGTLLALIALVRPRQKVVLCGDPKQCGFFNMMQMKVNXNHN

Chain 3:
IQTVLRSQKLSICTQVXHKSISRRCTLPVTAIVSSLHXEGKMRTTNEXNKPIVVDTTGSTKPDPGDLVLTCFRGWVKQLQIDXRGXEVMTAAASQGLTRKGVXAVRQKVNE

Chain 4:
ELIHALAEQVKNPLXASTSEHVNVLLTRTEGKLVWKTLSGDPWIKTLQNPPKGNFKATIKEWEVEHASIMAGICSHQMTFDT

Chain 5:
TTCTHNGRAGR

Chain 6:
PXAVEAXDGRV

Chain 7:
RLVPSGXAISP

Chain 8:
GEDFQSLSESA

Chain 9:
ATMVXNEREFV

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
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30000002451-20-20-1.17647-7.77822-0.0908166-3.31188-7.77822-inf
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89180-20-14-0.769231-6.75106-0.0523777-2.75678-4.72574-inf
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1000000007023-20-20-0.952381-7.2492-0.071867-3.06335-7.2492-inf
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185437-20-20-0.952381-7.2492-0.0693448-3.02708-7.2492-inf
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189441-20-18-0.952381-7.2492-0.0688634-3.02006-6.52428-inf
190449-20-20-1.42857-8.29827-0.104078-3.46582-8.29827-inf
191450-20-20-2.85714-10.4552-0.208155-4.36666-10.4552-inf
192458-20-20-1.42857-8.29827-0.107436-3.5027-8.29827-inf
193475-20-16-0.8-6.8399-0.0569168-2.83422-5.47192-inf
194477-20-20-0.869565-7.03268-0.0663702-2.98317-7.03268-inf
195490-20-12-0.869565-7.03268-0.0609181-2.89914-4.21961-inf
196511-20-18-1-7.36806-0.072638-3.07427-6.63126-inf
197512-20-20-1-7.36806-0.072638-3.07427-7.36806-inf
198514-20-16-1.33333-8.1096-0.0979355-3.39625-6.48768-inf
199515-20-18-0.952381-7.2492-0.0710985-3.05239-6.52428-inf
200518-20-20-1-7.36806-0.0753864-3.11256-7.36806-inf

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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