Protein sequence
Chain A:
DLSAASHRIPLSDGNSIPIIGLGTXSEPKSTPKGACATSVKVAIDTGXRHIDGAXIXQNEHEVGEAIREKIAEGKVRREDIFXCGKLWATNHVPEMVRPTLERTLRVLQLDXVDLXIIEVPMAFKPGDEIXPRDENGKWLXHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPXFTQPKLLKFCQQHDIVITAXSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRXNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFVELLMWRDHPEXPFHDEXDLSAASHRIPLSDGNSIPIIGLGTXSEPKSTPKGACATSVKVAIDTGXRHIDGAXIXQNEHEVGEAIREKIAEGKVRREDIFXCGKLWATNHVPEMVRPTLERTLRVLQLDXVDLXIIEVPMAFKPGDEIXPRDENGKWLXHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPXFTQPKLLKFCQQHDIVITAXSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRXNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFVELLMWRDHPEXPFHDEX

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.-79.7496-75.7496-2.95369-26.5832-0.214071-11.0834-25.2499-2.95369
10000006590-85.858-79.858-2.60176-26.7676-0.188003-11.1492-24.897-2.60176
220110407235928f_ddd-85.824-79.824-2.60073-26.757-0.187929-11.1447-24.8864-2.60073
30000001933-82.1944-74.1944-3.73611-29.3338-0.27371-12.2742-26.4787-3.73611
40000000299-81.978-75.978-2.48418-25.558-0.179507-10.6453-23.6874-2.48418
50000002026-81.1767-75.1767-2.4599-25.3081-0.177753-10.5413-23.4375-2.38755
60000000511-78.4533-62.4533-2.70529-25.5355-0.194991-10.627-20.3277-2.61511
70000001492-77.6798-73.6798-4.08841-29.111-0.307941-12.294-27.612-4.08841
80000003323-74.9547-68.9547-3.40703-26.75-0.252998-11.2436-24.6087-3.40703
90000002206-74.527-50.527-1.96124-22.1676-0.139444-9.18352-15.029-1.91095
100000003446-73.4297-63.4297-2.82422-24.7864-0.204896-10.3377-21.4109-2.71962
110000002884-72.7806-66.7806-3.46574-26.3801-0.256001-11.0686-24.2053-3.46574
120000001010-71.8988-65.8988-3.26813-25.6594-0.239425-10.7367-23.5181-3.26813
130000000528-71.5675-65.5675-3.76671-26.8204-0.279338-11.2682-24.5718-3.57837
146366-71.2639-65.2639-3.5632-26.2539-0.265698-11.0503-24.0434-3.5632
150000000735-70.7662-66.7662-3.72453-26.5201-0.278355-11.1708-25.021-3.72453
160000000180-70.5948-68.5948-3.92193-26.937-0.296331-11.3878-26.1738-3.92193
170000000314-70.3251-54.3251-2.13106-21.925-0.153412-9.12067-16.9367-2.06838
180000001279-69.9489-63.9489-3.88605-26.6905-0.288783-11.2213-24.4011-3.88605
190000002463-62.8503-52.8503-2.85683-22.4302-0.209352-9.38636-18.8614-2.85683
200000001703100.097110.0971.7874526.16330.1298510.916828.77711.78745
210000003112105.84115.841.8927.66440.137311.543130.27821.89
220000000906119.519131.5192.0968231.0560.15189212.94634.17412.09682
230000002602149.488163.4882.5336938.39910.18366916.010941.99532.53369
240000001887162.227172.2272.8460942.15330.20668617.586744.75172.84609
250000001962169.697177.6973.0303144.35530.22013718.507546.44643.03031
260000002658196.748210.7483.2791450.25670.2376420.953153.83283.27914
270000001126208.189220.1893.5286253.47770.25609122.306756.56023.58946
280000003405324.69332.695.5032183.40350.40041134.818885.45855.50321

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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