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.-158.875-126.875-3.3099-43.7162-0.214583-17.5618-34.911-3.1152
17889-116.82-86.8197-3.89399-37.596-0.284441-15.716-27.9412-3.89399
27889-112.976-82.9759-3.76586-36.359-0.275081-15.1989-26.7041-3.76586
30000000314-106.611-90.6115-3.23065-33.2378-0.23257-13.8268-28.2496-3.13563
40000002206-102.255-78.255-2.69092-30.4151-0.191325-12.6003-23.2765-2.62192
57862-100.824-88.8238-3.36079-32.4481-0.244318-13.5424-28.5862-3.25238
60000000511-94.8564-78.8564-3.27091-30.8745-0.235759-12.8489-25.6667-2.96426
70000000528-90.4384-84.4384-4.75992-33.8924-0.352994-14.2394-31.6438-4.11084
80000002463-88.6473-78.6473-4.02942-31.6367-0.29528-13.239-28.0679-3.54589
90000001933-87.4536-79.4536-3.97516-31.2107-0.291223-13.0595-28.3556-3.97516
100000003446-86.9092-76.9092-3.34266-29.3365-0.242508-12.2354-25.9609-3.34266
110000001492-85.7969-81.7969-4.51563-32.1529-0.340118-13.5787-30.6539-4.28985
120000002884-85.1063-79.1063-4.05268-30.8477-0.299356-12.9431-28.6729-4.05268
132679-84.0379-66.0379-2.10095-24.5728-0.150965-10.2159-19.3096-2.04971
146685-83.8593-61.8593-1.95022-23.9366-0.140297-9.95521-17.657-1.95022
156366-83.1306-77.1306-4.15653-30.6256-0.309942-12.8904-28.4152-3.77867
160000000735-82.5905-78.5905-4.34687-30.9513-0.324865-13.0373-29.4523-4.34687
170000003323-82.1834-76.1834-3.73561-29.3299-0.277397-12.3279-27.1886-3.73561
180000001010-80.6014-74.6014-3.6637-28.7653-0.268405-12.0363-26.624-3.50441
190000000180-80.472-78.472-4.47067-30.7058-0.337791-12.9811-29.9427-4.47067
200000001279-79.7864-73.7864-4.43258-30.4442-0.329396-12.7995-28.1548-4.19928
215267-79.5179-79.5179-3.31325-27.5673-0.249837-11.6465-27.5673-3.31325
225267-79.1052-79.1052-3.29605-27.4243-0.24854-11.5861-27.4243-3.29605
231290-75.9154-71.9154-4.46561-29.5243-0.318493-12.2439-27.9687-4.46561
243851-74.6179-72.6179-4.66362-29.6121-0.335576-12.3166-28.8184-4.66362
2520110407160406f_ddd-74.5901-54.5901-1.62152-20.8175-0.117505-8.67908-15.2357-1.62152
260000000299-74.1166-68.1166-2.24596-23.107-0.162293-9.62447-21.2364-2.24596
270000007380-73.7037-67.7037-2.23345-22.9783-0.161389-9.57085-21.1077-2.23345
285070-70.8926-68.8926-2.14826-22.1019-0.155922-9.2194-21.4784-2.14826
294990-69.7515-49.7515-1.55003-19.6102-0.109875-8.11588-13.9873-1.55003
308241-69.3191-63.3191-5.77659-30.2779-0.40241-12.4583-27.6571-5.77659
3120110407235928f_ddd-68.1117-62.1117-2.06399-21.2349-0.149144-8.8447-19.3643-1.94605
324987-67.2142-57.2142-1.92041-20.5481-0.138111-8.5451-17.491-1.86706
330000002026-66.9022-60.9022-2.02734-20.8578-0.146496-8.68764-18.9872-2.02734
341486-66.8052-52.8052-5.5671-29.1799-0.381321-11.9391-23.0648-4.45368
354988-66.4254-40.4254-1.41331-18.4064-0.0996145-7.60321-11.2018-1.38386
364989-63.9975-39.9975-1.39125-17.8612-0.098333-7.38485-11.163-1.36165
370000006590-61.9978-55.9978-1.87872-19.3288-0.135757-8.05078-17.4582-1.82347
380000005588-60.2798-56.2798-7.53497-30.1399-0.54746-12.5767-28.1399-6.02798
39296-55.4849-53.4849-5.04408-24.9485-0.350886-10.2606-24.0492-3.96321
400000000906-41.6634-29.6634-0.730936-10.8259-0.0529482-4.51288-7.70777-0.771544
410000001887-40.1817-30.1817-0.704942-10.4409-0.0511936-4.35603-7.84245-0.758145
420000002602-38.2614-24.2614-0.648499-9.82827-0.0470101-4.09799-6.23207-0.648499
430000001962-36.3859-28.3859-0.649749-9.51051-0.0472011-3.96832-7.41948-0.686527
440000003112-29.9933-19.9933-0.535594-7.83961-0.0389084-3.27112-5.22583-0.555431
450000001703-23.1084-13.1084-0.41265-6.04004-0.029977-2.52024-3.42625-0.444392
460000001126-14.9859-2.98585-0.253998-3.84944-0.018434-1.60569-0.766981-0.253998
470000002658-12.90291.09707-0.215049-3.29588-0.0155847-1.374120.280233-0.215049
4800000034055.812313.81230.09851361.493010.00716780.6232963.547990.10197

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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