Protein sequence
Chain A:
ADKVLKEKRKLFIRSMGEGTINGLLDELLQTRVLNKEEMEKVKRENATVMDKTRALIDSVIPKGAQACQICITXICEEDSXLAGT

Chain B:
ADKVLKEKRKLFIRSMGEGTINGLLDELLQTRVLNKEEMEKVKRENATVMDKTRALIDSVIPKGAQACQICITXICEEDSXLAGT

Chain C:
ADKVLKEKRKLFIRSMGEGTINGLLDELLQTRVLNKEEMEKVKRENATVMDKTRALIDSVIPKGAQACQICITXICEEDSXLAGT

Chain D:
ADKVLKEKRKLFIRSMGEGTINGLLDELLQTRVLNKEEMEKVKRENATVMDKTRALIDSVIPKGAQACQICITXICEEDSXLAGT

Chain E:
ADKVLKEKRKLFIRSMGEGTINGLLDELLQTRVLNKEEMEKVKRENATVMDKTRALIDSVIPKGAQACQICITXICEEDSXLAGT

Chain F:
ADKVLKEKRKLFIRSMGEGTINGLLDELLQTRVLNKEEMEKVKRENATVMDKTRALIDSVIPKGAQACQICITXICEEDSXLAGT

Chain G:
ADKVLKEKRKLFIRSMGEGTINGLLDELLQTRVLNKEEMEKVKRENATVMDKTRALIDSVIPKGAQACQICITXICEEDSXLAGT

Chain H:
ADKVLKEKRKLFIRSMGEGTINGLLDELLQTRVLNKEEMEKVKRENATVMDKTRALIDSVIPKGAQACQICITXICEEDSXLAGT

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
10000002104-92.2102-52.2102-1.41862-22.9337-0.0992447-9.44978-12.9853-1.41862
20000003257-84.1663-56.1663-2.00396-24.2134-0.141563-10.0094-16.1582-1.75347
30000001076-82.0767-16.0767-1.06593-19.2925-0.0741284-7.93368-3.7789-1.36794
40000002842-78.1007-46.1007-1.8163-22.2928-0.127927-9.20642-13.1589-1.53139
50000005091-77.087-45.087-1.79272-22.0035-0.126267-9.08692-12.8695-1.71304
67452-76.6686-40.6686-1.17952-19.0684-0.0826969-7.86276-10.1148-1.27781
70000003763-75.8147-45.8147-1.80511-21.8107-0.127525-9.01641-13.1802-1.64815
80000000097-74.8898-42.8898-1.78309-21.5447-0.125969-8.90642-12.3387-1.74162
90000003211-74.5466-26.5466-1.11264-18.3542-0.0777253-7.55915-6.53609-1.14687
100000006930-72.7938-40.7938-1.6544-20.6194-0.116557-8.51612-11.5552-1.51654
110000002296-72.2045-24.2045-1.07768-17.7776-0.0752833-7.32165-5.95942-1.2238
120000000056-71.9215-39.9215-1.71242-20.6907-0.120976-8.55341-11.4848-1.63458
130000006870-71.069-45.069-1.73339-20.6104-0.122848-8.52923-13.0702-1.51211
140000002677-70.9865-16.9865-1.07555-17.5655-0.0751118-7.23357-4.20328-1.10916
1520110407162717f_ddd-70.2325-46.2325-2.12826-21.8961-0.151242-9.0695-14.4137-1.9509
160000002769-70.2153-38.2153-1.5958-19.8891-0.112428-8.21446-10.8248-1.5958
170000003034-69.4157-37.4157-1.2621-18.2531-0.0888846-7.53785-9.83859-1.2621
180000004680-69.1582-39.1582-1.64662-19.8958-0.116328-8.22477-11.2652-1.68679
190000002982-69.0506-37.0506-1.56933-19.5591-0.110563-8.0782-10.4949-1.60583
200000003085-68.2928-40.2928-2.00861-21.0806-0.140683-8.68956-12.4375-1.84575
210000006933-67.8627-37.8627-1.61578-19.5231-0.114149-8.0707-10.8925-1.74007
220000002411-67.8474-49.8474-2.26158-21.8353-0.16295-9.08602-16.0424-1.99551
230000002806-67.7287-31.7287-1.20944-17.7029-0.0849834-7.30511-8.29321-1.25424
240000000094-66.811-32.811-1.17212-17.3603-0.0821778-7.15841-8.52566-1.36349
250000000321-66.5141-50.5141-3.50074-24.9266-0.246099-10.2876-18.9305-2.89192
260000001444-66.2345-12.2345-1.00355-16.3897-0.0700837-6.74935-3.02742-1.20426
270000000693-65.8602-41.8602-1.99576-20.533-0.141827-8.50488-13.0506-1.68872
287449-65.5667-37.5667-1.19212-17.241-0.0839561-7.11988-9.87829-1.19212
290000003123-65.5649-45.5649-3.64249-25.0177-0.257894-10.3497-17.3863-3.12214
300000007176-64.9515-44.9515-2.02974-20.4584-0.144861-8.48615-14.1588-1.80421
310000002369-64.7357-40.7357-1.96169-20.1824-0.139405-8.35967-12.7-1.84959
320000002141-64.4879-32.4879-3.2244-23.7576-0.228315-9.82872-11.9687-3.07085
330000003432-63.7421-29.7421-1.11828-16.5628-0.078403-6.8296-7.72824-1.30086
347448-63.6283-55.6283-1.87142-19.6407-0.134611-8.1682-17.1713-1.87142
350000000214-63.5928-33.5928-3.17964-23.4278-0.226764-9.71546-12.3757-3.02823
360000001292-63.5489-39.5489-1.92573-19.8124-0.13685-8.20642-12.33-1.62946
370000003072-63.321-27.321-1.11089-16.4534-0.077885-6.78447-7.09912-1.17261
380000000129-62.9764-28.9764-1.10485-16.3639-0.0774611-6.74755-7.52926-1.23483
390000004632-62.784-42.784-1.962-19.7757-0.140027-8.20296-13.4761-1.90255
400000003573-62.774-44.774-2.02497-19.9829-0.145186-8.30158-14.253-1.74372
417447-62.5179-54.5179-1.83876-19.298-0.132262-8.02567-16.8285-1.83876
420000002027-62.3918-42.3918-2.01264-19.8613-0.143646-8.23853-13.4947-1.73311
430000003080-61.8375-45.8375-3.25461-23.174-0.228796-9.56425-17.1779-2.94464
440000003831-61.8324-33.8324-1.50811-17.9317-0.106519-7.41229-9.81155-1.50811
450000000032-61.7453-29.7453-3.08727-22.7472-0.218605-9.41071-10.9583-2.94025
460000002311-61.3393-33.3393-3.40774-23.4053-0.241114-9.68055-12.7213-3.22838
470000000898-61.2937-41.2937-1.91543-19.3063-0.136704-8.00824-13.0067-1.97722
487460-61.28064.71943-0.795852-14.4043-0.0553462-5.923491.10933-0.888124
490000001366-61.2231-41.2231-2.04077-19.7034-0.146346-8.18598-13.2668-1.85524
500000001167-61.1356-29.1356-3.05678-22.5225-0.216446-9.31778-10.7336-2.91122
510000000077-61.0989-37.0989-1.85148-19.0486-0.131574-7.89003-11.5662-1.85148
520000002744-60.7498-48.7498-2.02499-19.5511-0.14721-8.15973-15.6891-1.95967
530000001883-60.7134-34.7134-1.48082-17.6072-0.104948-7.28642-10.0671-1.55675
540000000967-60.293-40.293-1.94494-19.1932-0.138814-7.96139-12.8265-1.67481
557903-60.2774-26.2774-3.01387-22.2064-0.211895-9.16524-9.68069-2.87035
560000000909-60.1954-30.1954-3.00977-22.1762-0.214649-9.19642-11.1241-2.86645
570000000548-60.0885-32.0885-1.09252-15.8005-0.0769415-6.52501-8.43779-1.15555
587453-60.0629-32.0629-1.09205-15.7938-0.0769087-6.52223-8.43105-1.15506
590000002593-59.7591-43.7591-3.51524-23.241-0.240702-9.50815-17.0184-2.98795
600000002567-59.6315-47.6315-2.71052-21.2815-0.197305-8.8858-16.9989-2.38526
61192-59.5454-41.5454-5.95454-27.6385-0.39137-11.1539-19.2837-3.9697
620000000961-58.7943-28.7943-3.26635-22.4342-0.229293-9.25452-10.9871-3.09444
630000000650-58.7678-40.7678-1.89574-18.7076-0.13592-7.77179-12.9777-1.72847
640000002522-58.6818-30.6818-3.2601-22.3913-0.230668-9.26114-11.7073-3.08852
650000000323-58.5925-30.5925-1.06532-15.4071-0.0750259-6.36256-8.0444-1.10552
660000002435-58.483-34.483-2.08868-19.2594-0.145325-7.92136-11.3558-1.94943
674652-58.326-32.326-1.42258-16.9148-0.100821-6.9999-9.37469-1.49554
687459-58.0419-22.0419-1.01828-15.0817-0.0713918-6.21886-5.7274-1.11619
697446-58.0114-54.0114-1.75792-18.086-0.127028-7.53312-16.8389-1.81286
700000000193-57.9741-25.9741-1.05408-15.2445-0.0742341-6.29541-6.82999-1.0736
710000002469-57.7427-35.7427-2.13862-19.2476-0.149426-7.92757-11.9142-2.06224
727862-57.5843-45.5843-1.91948-18.5324-0.13954-7.73456-14.6704-1.98567
730000000833-56.0476-48.0476-2.66894-20.315-0.197173-8.52421-17.4154-2.54762
740000002434-54.4235-22.4235-0.989517-14.3108-0.0696875-5.90984-5.89633-1.0466
750000001238-53.7963-45.7963-3.36227-21.3491-0.242118-8.882-18.1743-2.98868
760000001276-51.4121-15.4121-0.790955-12.7868-0.0554545-5.27257-3.83316-0.934765
777932-51.0048-39.0048-1.70016-16.4149-0.122995-6.83969-12.5529-1.64532
782971-49.9704-41.9704-4.1642-21.8266-0.304334-9.12554-18.3323-3.84388
797933-49.4658-37.4658-1.64886-15.9196-0.119867-6.6441-12.0576-1.59567
800000003042-45.9935-33.9935-4.18123-20.6807-0.302136-8.61388-15.285-4.18123
816121-45.6962-41.6962-4.1542-20.547-0.300183-8.55819-18.7485-3.80802
826097-45.6496-37.6496-4.56496-21.1887-0.335097-8.87186-17.4754-4.56496
836118-45.1831-41.1831-4.10755-20.3163-0.292933-8.42506-18.5177-4.10755
840000000530-45.0631-37.0631-4.50631-20.9165-0.326067-8.71599-17.2032-4.50631
858248-44.568-40.568-4.05163-20.0397-0.288945-8.31037-18.2412-3.714
860000001765-44.537821.4622-0.578412-10.4688-0.0402247-4.30515.04481-0.627292
873580-43.2712-39.2712-4.80791-20.8026-0.348585-8.67432-18.8796-4.32712
880000002322-42.7657-32.7657-5.34571-21.3828-0.368174-8.76492-16.3828-4.75174
895581-38.8118-38.8118-5.54454-20.2892-0.395473-8.41424-20.2892-5.54454
900000002496-38.4405-30.4405-5.4915-20.0951-0.383806-8.27745-15.913-5.4915

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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