Protein sequence
Chain A:
KPFTVPILTVEEMSNSRFPIPLEKLXTGPSSAFVVQPQNGRCTTDGVLLGTTQLSSAVNICNFRGDVTRVGISHDXTMNLVSQNWNNXDPTEEIPAPLGTPDFVGKIQGLLTQTTRADGSTRAHKATTVSTGSVHFTPKLGSVQFTTDTNNNDFQTGQNTKFTPVGVIQDGHQNEPQQQWVLPNXSGTSGHNVHLAPAVAPTFPGEQLLFFRSTMPGCSGXPNMNLDCLLPQEWVSSHFXQEAAPAQSDVALLRFVVNPDTGRVLFECKLHKSGXITVAHTGPXDLVIPPNGXFRFDSWVNQFXTLAPM

Chain B:
SKPFTVPILTVEEMSNSRFPIPLEKLXTGPSSAFVVQPQNGRCTTDGVLLGTTQLSAVNICNFRGDVTRVGISHDXTMNLVSQNWNNXDPTEEIPAPLGTPDFVGKIQGLLTQTTRADGSTRAHKATTVSTGSVHFTPKLGSVQFTTDTNNNDFQTGQNTKFTPVGVIQDGDHHQNEPQQWVLPNXSGTSGHNVHLAPAVAPTFPGEQLLFFRSTMPGCSGXPNMNLDCLLPQEWVSSHFXQEAAPAQQSDVALLRFVNPDTGRVLFECKLHKSGXITVAHTGPXDLVIPPNGXFRFDSSWVNQFXTLAPM

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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30000002591-20-20-0.833333-6.93361-0.0624391-2.92307-6.93361-inf
40000002591-20-20-0.833333-6.93361-0.0624391-2.92307-6.93361-inf
50000002591-20-20-0.833333-6.93361-0.0624391-2.92307-6.93361-inf
60000002591-20-20-0.833333-6.93361-0.0624391-2.92307-6.93361-inf
77684-20-20-1.17647-7.77822-0.0876286-3.27267-7.77822-inf
87684-20-20-1.17647-7.77822-0.0876286-3.27267-7.77822-inf
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197684-20-20-1.17647-7.77822-0.0876286-3.27267-7.77822-inf
207684-20-20-1.17647-7.77822-0.0876286-3.27267-7.77822-inf
217684-20-20-1.17647-7.77822-0.0876286-3.27267-7.77822-inf
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237679-20-18-2-9.28318-0.144804-3.86913-8.35486-inf
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250000002517-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
260000002451-20-20-1.17647-7.77822-0.0908166-3.31188-7.77822-inf
277669-20-16-0.625-6.29961-0.0451773-2.62418-5.03968-inf
287669-20-16-0.625-6.29961-0.0451773-2.62418-5.03968-inf
290000002437-20-16-2-9.28317-0.146903-3.88774-7.42653-inf
300000002437-20-16-2-9.28317-0.146903-3.88774-7.42653-inf
310000002430-20-16-2-9.28316-0.146812-3.88693-7.42653-inf
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330000002412-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
340000002412-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
350000002412-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
360000002412-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
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420000002412-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
430000002412-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
440000002398-20-16-1.25-7.93701-0.0912267-3.31686-6.3496-inf
450000002396-20-16-0.740741-6.66667-0.0531302-2.76992-5.33333-inf
460000002362-20-18-1.81818-8.99289-0.129665-3.7293-8.0936-inf
470000002344-20-14-1.25-7.93699-0.0811918-3.19049-5.55589-inf
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490000002332-20-20-0.8-6.8399-0.0598076-2.88141-6.8399-inf
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527650-20-18-0.769231-6.75106-0.0547322-2.79748-6.07596-inf
537650-20-18-0.769231-6.75106-0.0547322-2.79748-6.07596-inf
547650-20-18-0.769231-6.75106-0.0547322-2.79748-6.07596-inf
550000002284-20-10-0.689655-6.50975-0.048732-2.69127-3.25487-inf
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57831-20-20-0.869565-7.03268-0.0654961-2.97001-7.03268-inf
587647-20-18-0.833333-6.93361-0.0596321-2.87859-6.24025-inf
597646-20-18-0.833333-6.93361-0.0599927-2.88438-6.24025-inf
607646-20-18-0.833333-6.93361-0.0599927-2.88438-6.24025-inf
617646-20-18-0.833333-6.93361-0.0599927-2.88438-6.24025-inf
627646-20-18-0.833333-6.93361-0.0599927-2.88438-6.24025-inf
630000002248-20-20-0.8-6.8399-0.0598197-2.88161-6.8399-inf
647646-20-18-0.833333-6.93361-0.0599927-2.88438-6.24025-inf
650000002238-20-9.99997-1.11111-7.63142-0.0839524-3.22624-3.8157-inf
667646-20-18-0.833333-6.93361-0.0599927-2.88438-6.24025-inf
670000002230-20-18-1.33333-8.1096-0.0989325-3.40774-7.29864-inf
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757645-20-18-0.833333-6.93361-0.0596321-2.87859-6.24025-inf
76830-20-20-1-7.36806-0.079272-3.16514-7.36806-inf
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1000000002159-20-20-1.81818-8.99289-0.133145-3.76237-8.99289-inf
1010000002159-20-20-1.81818-8.99289-0.133145-3.76237-8.99289-inf
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1210000002045-20-18-2.85714-10.4552-0.205939-4.35111-9.40964-inf
1220000002045-20-18-2.85714-10.4552-0.205939-4.35111-9.40964-inf
123829-20-16-2.22222-9.615-0.163776-4.03122-7.692-inf
1240000002021-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1250000002021-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1260000002021-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1270000002021-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1280000002021-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1290000002021-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1300000002021-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1310000002021-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1320000002021-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1330000002021-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1340000002021-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1350000002021-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1360000002021-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1370000002021-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1380000002021-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1390000002021-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
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1410000002003-20-18-1.25-7.93701-0.090768-3.31129-7.1433-inf
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1430000002003-20-18-1.25-7.93701-0.090768-3.31129-7.1433-inf
1440000002003-20-18-1.25-7.93701-0.090768-3.31129-7.1433-inf
1450000002003-20-18-1.25-7.93701-0.090768-3.31129-7.1433-inf
1460000002003-20-18-1.25-7.93701-0.090768-3.31129-7.1433-inf
1470000002003-20-18-1.25-7.93701-0.090768-3.31129-7.1433-inf
1480000002003-20-18-1.25-7.93701-0.090768-3.31129-7.1433-inf
1490000002003-20-18-1.25-7.93701-0.090768-3.31129-7.1433-inf
1500000002003-20-18-1.25-7.93701-0.090768-3.31129-7.1433-inf
1510000001996-20-16-1.17647-7.77822-0.0839074-3.22567-6.22258-inf
1520000001996-20-16-1.17647-7.77822-0.0839074-3.22567-6.22258-inf
1530000001993-20-20-1.11111-7.63143-0.083248-3.2172-7.63143-inf
154829-20-16-2.22222-9.615-0.163776-4.03122-7.692-inf
1550000001934-20-16-1-7.36806-0.0713364-3.05579-5.89445-inf
1560000001930-20-18-1.05263-7.49512-0.0762352-3.1242-6.74561-inf
1570000001905-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1580000001905-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1590000001905-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1600000001905-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1610000001905-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1620000001905-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1630000001905-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1640000001905-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1650000001905-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1660000001905-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1670000001905-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
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1690000001905-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
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1770000001833-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
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1790000001833-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1800000001833-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1810000001833-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1820000001833-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1830000001833-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1840000001833-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1850000001833-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1867606-20-18-0.8-6.8399-0.0577354-2.84774-6.15591-inf
1870000001833-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1880000001833-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1890000001833-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1900000001831-20-18-1.81818-8.99289-0.129665-3.7293-8.0936-inf
1910000001831-20-18-1.81818-8.99289-0.129665-3.7293-8.0936-inf
1920000001831-20-18-1.81818-8.99289-0.129665-3.7293-8.0936-inf
1930000001831-20-18-1.81818-8.99289-0.129665-3.7293-8.0936-inf
1940000001831-20-18-1.81818-8.99289-0.129665-3.7293-8.0936-inf
1950000001831-20-18-1.81818-8.99289-0.129665-3.7293-8.0936-inf
1967605-20-16-0.769231-6.75106-0.0551864-2.8052-5.40085-inf
1970000001831-20-18-1.81818-8.99289-0.129665-3.7293-8.0936-inf
1980000001831-20-18-1.81818-8.99289-0.129665-3.7293-8.0936-inf
1990000001831-20-18-1.81818-8.99289-0.129665-3.7293-8.0936-inf
2000000001831-20-18-1.81818-8.99289-0.129665-3.7293-8.0936-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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