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.-79.5659-75.5659-2.94689-26.522-0.213578-11.0578-25.1886-2.94689
17889-97.8885-67.8885-3.26295-31.5034-0.238346-13.1691-21.8485-3.26295
27889-96.3765-66.3765-3.21255-31.0168-0.234664-12.9657-21.3619-3.21255
37862-91.1769-79.1769-3.03923-29.3435-0.220942-12.2466-25.4815-3.03923
40000007380-83.8797-77.8797-2.54181-26.1508-0.183671-10.8923-24.2803-2.54181
55070-82.4836-80.4836-2.4995-25.7156-0.181415-10.7268-25.092-2.4995
64987-75.8516-65.8516-2.16719-23.1886-0.155859-9.64318-20.1315-2.23093
72679-71.3346-53.3346-1.78337-20.8584-0.128145-8.67163-15.5951-1.78337
85267-70.8813-70.8813-2.95339-24.5732-0.222701-10.3815-24.5732-2.95339
95267-70.875-70.875-2.95312-24.571-0.222681-10.3806-24.571-2.95312
101486-55.4967-41.4967-4.62473-24.2404-0.316773-9.91808-18.1254-3.96405
110000005588-53.0028-49.0028-6.62536-26.5014-0.481371-11.0584-24.5014-5.30028
1220110407160406f_ddd-33.0244-13.0244-0.717923-9.21686-0.052025-3.84262-3.63502-0.717923
134990-27.8475-7.84752-0.618834-7.82917-0.0438665-3.24018-2.20628-0.5925
14498886.7565112.7571.8458824.04010.1301049.9303631.24461.84588
154989109.466133.4662.3796930.5510.16819612.631637.24922.37969

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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