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.-79.4971-75.4971-2.94434-26.499-0.213393-11.0483-25.1657-2.94434
17889-100.04-70.0397-3.33466-32.1958-0.243584-13.4585-22.5409-3.33466
27889-96.9865-66.9865-3.23288-31.2131-0.236149-13.0478-21.5582-3.23288
37862-85.9711-73.9711-2.8657-27.6681-0.208327-11.5474-23.8061-2.8657
40000007380-83.8946-77.8946-2.54226-26.1555-0.183704-10.8942-24.2849-2.54226
55070-82.4541-80.4541-2.49861-25.7064-0.18135-10.7229-25.0828-2.49861
64987-76.2062-66.2062-2.17732-23.2971-0.156588-9.68827-20.24-2.17732
72679-75.5267-57.5267-1.88817-22.0842-0.135676-9.18123-16.8209-1.84212
85267-70.8651-70.8651-2.95271-24.5676-0.22265-10.3792-24.5676-2.95271
95267-70.8474-70.8474-2.95197-24.5614-0.222595-10.3766-24.5614-2.95197
100000005588-52.8291-48.8291-6.60364-26.4146-0.479794-11.0222-24.4146-5.28291
1120110407160406f_ddd-52.3023-32.3023-1.13701-14.5972-0.0823944-6.08573-9.01531-1.13701
121486-51.805-37.805-4.31708-22.6279-0.295701-9.25832-16.5129-3.985
134990-27.6029-7.60289-0.613398-7.76039-0.0434812-3.21171-2.13751-0.587295
14498888.936114.9361.8922624.6440.13337310.179831.84861.89226
154989133.088157.0882.8932137.14370.20449115.357343.84192.89321

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)
Send an email notice when De novo finished
Email :