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-91.9243-65.9243-5.74527-36.4802-0.413329-15.1723-26.1621-5.74527
2tanshindiol C-91.7173-87.7173-3.98771-32.2509-0.293676-13.5183-30.8444-3.66869
36-(2-hydroxy-phenyl)-4-methoxy-2-pyrone-87.1005-81.1005-5.44378-34.5658-0.399177-14.4678-32.1847-5.12356
4lismol-85.2566-81.2566-5.32854-33.8341-0.386929-14.1155-32.2467-5.32854
5beta-himachalene-82.6213-82.6213-5.50809-33.5013-0.404329-14.0273-33.5013-5.50809
6n-butyl-alpha-d-mannopyranside-74.8768-56.8768-4.6798-29.7149-0.316925-12.112-22.5716-4.40452
7koparin-71.4917-61.4917-3.24962-25.5142-0.238103-10.6764-21.9454-2.97882
8trans-p-mentha-2_8-dienol-71.327-67.327-6.48427-32.0718-0.468554-13.3584-30.2732-6.48427
91-(2_4-Dimethylphenyl)-1-propanone-70.8656-66.8656-5.90547-30.9534-0.436843-12.9937-29.2062-5.90547
10capillarisin-63.4127-51.4127-2.75707-22.298-0.200511-9.30743-18.0784-2.64219

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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