Protein sequence
Chain A:
RPTFXRQELNKTIWEVPERXQNLSPVGSGAXGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTXRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVXLVTHLMGADLNNIVKCLTDDHVQFLIXQILRGLKXIHSADIIHRDLKPSNLAVNEDSELKILDFGLATRWXRAPEIMLNWMHXNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNXIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAXFAQXHDPDDEPVADPXDQSFESRDLLIDEWKSLTXDEVISFVPPP

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
11-hexadecyne-92.7838-66.7838-5.79899-36.8213-0.417193-15.3142-26.5032-5.79899
2tanshindiol C-91.8387-87.8387-3.99299-32.2936-0.294064-13.5362-30.887-3.67355
36-(2-hydroxy-phenyl)-4-methoxy-2-pyrone-87.1-81.1-5.44375-34.5657-0.399175-14.4677-32.1845-5.12353
4lismol-85.2596-81.2596-5.32873-33.8353-0.386942-14.116-32.2479-5.32873
5beta-himachalene-82.6255-82.6255-5.50837-33.503-0.404349-14.028-33.503-5.50837
6n-butyl-alpha-d-mannopyranside-75.6091-57.6091-4.72557-30.0055-0.320025-12.2305-22.8622-4.20051
71-(2_4-Dimethylphenyl)-1-propanone-71.6516-67.6516-5.97097-31.2967-0.441689-13.1378-29.5496-5.97097
8koparin-71.5331-61.5331-3.2515-25.5289-0.23824-10.6826-21.9601-2.98054
9trans-p-mentha-2_8-dienol-71.3397-67.3397-6.48542-32.0775-0.468637-13.3608-30.2789-6.48542
10capillarisin-64.406-52.406-2.80026-22.6473-0.203651-9.45322-18.4277-2.68358

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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