Protein sequence
Chain E:
DLTKLLIAEVKSRPGNSQCCDCGAADPTWLSTNLGVLTCIQCSGVHRELGVRFSRMQSLTLDLLGPSELLLALNMGNTSFNEVMEAQLPSHGGPKPSAESDMGTRRDXIMAKXVEHRFARRCTEPQRLWTAICNRDLLSVLEAFANGQDFGQPLPGPDAQAPEELVLHLAVKVANQASLPLVDFIIQNGGHLDAKAADGNTALHXAALXNQPDCLKLLLKGRALVGTVNEAGETALDIARKKHHKECEELLEQAQANKEMRILMLGLDAAGKTTILXKLKLGQSVTTIPTVGFNVETVTXKNVKFNVWDVGGQDKIRPLWRHXXTGTQGLIFVVDCADRDRIDEARQELHRIINDREMRDAIILIFANKQDLPDAMKPHEIQEKLGLTRIRDRNWXVQPSCATSGDGLXEGLTWLTSNXK

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
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370000001346-20-20-1.25-7.93701-0.0891203-3.29113-7.93701-inf
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660000000851-20-9.99999-1.53846-8.5058-0.111016-3.54118-4.2529-inf
670000000851-20-9.99999-1.53846-8.5058-0.111016-3.54118-4.2529-inf
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1290000003445-20-20-2.85714-10.4552-0.207974-4.36539-10.4552-inf
1300000003239-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1310000003236-20-20-1.17647-7.77822-0.0916381-3.32184-7.77822-inf
1320000003236-20-20-1.17647-7.77822-0.0916381-3.32184-7.77822-inf
1330000003122-20-20-1-7.36806-0.0762602-3.12454-7.36806-inf
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1590000002026-19.9998-13.9998-0.606053-6.23524-0.0437934-2.59708-4.36465-inf
1600000002026-19.9998-13.9998-0.606053-6.23524-0.0437934-2.59708-4.36465-inf
1610000001184-19.9998-11.9998-1.66665-8.73574-0.121836-3.65266-5.24142-inf
1620000001184-19.9998-11.9998-1.66665-8.73574-0.121836-3.65266-5.24142-inf
1630000006591-19.9998-13.9998-0.606055-6.23527-0.0437936-2.59709-4.36467-inf
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1650000002638-19.9998-17.9998-1.42856-8.29819-0.105111-3.47723-7.46836-inf
1664042-19.9995-11.9995-0.909067-7.13747-0.0670489-2.99325-4.28241-inf
1670000000299-19.9992-13.9992-0.606037-6.23507-0.0437922-2.59701-4.36448-inf
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1693216-19.99922.00081-0.86953-7.03239-0.0601918-2.887490.703553-inf
1705004-19.9991-15.9991-0.645133-6.36635-0.0468693-2.65646-5.09303-inf
1715004-19.9991-15.9991-0.645133-6.36635-0.0468693-2.65646-5.09303-inf
17220110408181639f_ddd-19.999-13.999-0.60603-6.235-0.0437917-2.59698-4.3644-inf
17320110408181639f_ddd-19.999-13.999-0.60603-6.235-0.0437917-2.59698-4.3644-inf
17420110408181639f_ddd-19.999-13.999-0.60603-6.235-0.0437917-2.59698-4.3644-inf
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1780000006590-19.9985-13.9985-0.606015-6.23485-0.0437907-2.59692-4.36426-inf
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1810000002278-19.9982-13.9982-0.606007-6.23477-0.0437901-2.59689-4.36417-inf
1820000000917-19.99818.00187-0.444403-5.62236-0.0315206-2.327332.24968-inf
1830000007400-19.9981-15.9981-0.645101-6.36603-0.046867-2.65633-5.0927-inf
1840000001547-19.998-15.998-0.645097-6.36599-0.0468667-2.65631-5.09267-inf
1850000001353-19.9977-13.9977-1.4284-8.29729-0.101883-3.44102-5.80782-inf
1860000001710-19.997-17.997-1.33313-8.10837-0.0978603-3.39504-7.29741-inf
1874903-19.9955-17.9955-1.99955-9.28107-0.146779-3.88606-8.35275-inf
1880000000359-19.9941-13.9941-1.99941-9.28046-0.14677-3.8858-6.49551-inf
1890000000240-19.9941-13.9941-1.99941-9.28043-0.146769-3.88579-6.49548-inf
1908-19.9924-11.9924-0.605831-6.23296-0.043585-2.59232-3.73883-inf
1918-19.9924-11.9924-0.605831-6.23296-0.043585-2.59232-3.73883-inf
1928937-19.9916-11.9916-1.24947-7.93366-0.0891328-3.29036-4.75886-inf
1930000003247-19.9912-11.9912-0.605795-6.23259-0.0437748-2.59598-3.73846-inf
1947-19.9907-9.99069-0.587961-6.1707-0.0421123-2.56264-3.08392-inf
1957-19.9907-9.99069-0.587961-6.1707-0.0421123-2.56264-3.08392-inf
1960000000487-19.9906-13.9906-1.24941-7.93329-0.0907255-3.30974-5.55218-inf
1970000000385-19.9905-17.9905-1.99905-9.27878-0.146743-3.8851-8.35046-inf
1988244-19.9876-17.9876-1.99876-9.2774-0.146721-3.88452-8.34908-inf
1990000003567-19.9861-9.98609-0.587826-6.16929-0.0422822-2.56569-3.0825-inf
2007260-19.9848-3.98481-1.05183-7.48943-0.0723464-3.06859-1.49333-inf

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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