Protein sequence
Chain A:
MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLXVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAXEMPSEEGXQDXEPEA

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.38346-19.2725-9.27248-0.688303-6.34675-0.0506496-2.6596-3.05358-inf
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20000002599-20-20-0.833333-6.93361-0.0618552-2.91393-6.93361-inf
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
90000002572-20-20-1.25-7.93701-0.090768-3.31129-7.93701-inf
100000002572-20-20-1.25-7.93701-0.090768-3.31129-7.93701-inf
110000002572-20-20-1.25-7.93701-0.090768-3.31129-7.93701-inf
120000002572-20-20-1.25-7.93701-0.090768-3.31129-7.93701-inf
130000002572-20-20-1.25-7.93701-0.090768-3.31129-7.93701-inf
140000002572-20-20-1.25-7.93701-0.090768-3.31129-7.93701-inf
150000002572-20-20-1.25-7.93701-0.090768-3.31129-7.93701-inf
160000002572-20-20-1.25-7.93701-0.090768-3.31129-7.93701-inf
177684-20-20-1.17647-7.77822-0.0876286-3.27267-7.77822-inf
187684-20-20-1.17647-7.77822-0.0876286-3.27267-7.77822-inf
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
227679-20-18-2-9.28318-0.144804-3.86913-8.35486-inf
237679-20-18-2-9.28318-0.144804-3.86913-8.35486-inf
240000002517-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
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
320000002430-20-16-2-9.28316-0.146812-3.88693-7.42653-inf
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
370000002412-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
380000002412-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
390000002412-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
400000002412-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
410000002412-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
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
440000002412-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
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460000002396-20-16-0.740741-6.66667-0.0531302-2.76992-5.33333-inf
470000002362-20-18-1.81818-8.99289-0.129665-3.7293-8.0936-inf
480000002344-20-14-1.25-7.93699-0.0811918-3.19049-5.55589-inf
497650-20-18-0.769231-6.75106-0.0547322-2.79748-6.07596-inf
500000002332-20-20-0.8-6.8399-0.0598076-2.88141-6.8399-inf
517650-20-18-0.769231-6.75106-0.0547322-2.79748-6.07596-inf
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
557650-20-18-0.769231-6.75106-0.0547322-2.79748-6.07596-inf
560000002284-20-10-0.689655-6.50975-0.048732-2.69127-3.25487-inf
577650-20-18-0.769231-6.75106-0.0547322-2.79748-6.07596-inf
58831-20-20-0.869565-7.03268-0.0654961-2.97001-7.03268-inf
597647-20-18-0.833333-6.93361-0.0596321-2.87859-6.24025-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
637646-20-18-0.833333-6.93361-0.0599927-2.88438-6.24025-inf
640000002248-20-20-0.8-6.8399-0.0598197-2.88161-6.8399-inf
657646-20-18-0.833333-6.93361-0.0599927-2.88438-6.24025-inf
660000002238-20-9.99997-1.11111-7.63142-0.0839524-3.22624-3.8157-inf
677646-20-18-0.833333-6.93361-0.0599927-2.88438-6.24025-inf
680000002230-20-18-1.33333-8.1096-0.0989325-3.40774-7.29864-inf
690000002230-20-18-1.33333-8.1096-0.0989325-3.40774-7.29864-inf
707645-20-18-0.833333-6.93361-0.0596321-2.87859-6.24025-inf
717645-20-18-0.833333-6.93361-0.0596321-2.87859-6.24025-inf
720000002209-20-20-1.25-7.93701-0.090768-3.31129-7.93701-inf
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740000002209-20-20-1.25-7.93701-0.090768-3.31129-7.93701-inf
750000002209-20-20-1.25-7.93701-0.090768-3.31129-7.93701-inf
767645-20-18-0.833333-6.93361-0.0596321-2.87859-6.24025-inf
77830-20-20-1-7.36806-0.079272-3.16514-7.36806-inf
787645-20-18-0.833333-6.93361-0.0596321-2.87859-6.24025-inf
797640-20-20-0.952381-7.2492-0.0734382-3.08551-7.2492-inf
800000002176-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
810000002176-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
820000002176-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
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850000002176-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
860000002176-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
870000002176-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
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890000002176-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
900000002176-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
910000002176-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
920000002176-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
930000002176-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
940000002176-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
950000002176-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
960000002176-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
970000002176-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
987637-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
990000002175-20-16-3.33333-11.0064-0.166356-4.05228-8.80514-inf
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
1020000002159-20-20-1.81818-8.99289-0.133145-3.76237-8.99289-inf
1030000002138-20-20-1.42857-8.29827-0.105129-3.47745-8.29827-inf
1040000002137-20-18-0.833333-6.93361-0.0598015-2.88131-6.24025-inf
1050000002133-20-20-2.22222-9.615-0.166467-4.05318-9.615-inf
1060000002125-20-18-1.25-7.93701-0.0899451-3.30126-7.1433-inf
1070000002125-20-18-1.25-7.93701-0.0899451-3.30126-7.1433-inf
1080000002125-20-18-1.25-7.93701-0.0899451-3.30126-7.1433-inf
1090000002124-20-8-0.689655-6.50975-0.0484938-2.68688-2.6039-inf
1100000002120-20-18-2.5-10-0.184956-4.198-9-inf
1110000002120-20-18-2.5-10-0.184956-4.198-9-inf
1127628-20-18-1.11111-7.63143-0.0818565-3.19917-6.86829-inf
1130000002112-20-20-0.740741-6.66667-0.0548799-2.8-6.66667-inf
114829-20-16-2.22222-9.615-0.163776-4.03122-7.692-inf
1157626-20-18-1.17647-7.77822-0.0850066-3.2397-7.0004-inf
1160000002088-20-18-1.05263-7.49512-0.0756539-3.11624-6.74561-inf
1170000002088-20-18-1.05263-7.49512-0.0756539-3.11624-6.74561-inf
1187625-20-18-1.17647-7.77822-0.0850066-3.2397-7.0004-inf
1197624-20-18-1.17647-7.77822-0.0850066-3.2397-7.0004-inf
1207623-20-20-1.25-7.93701-0.0920556-3.32688-7.93701-inf
1217623-20-20-1.25-7.93701-0.0920556-3.32688-7.93701-inf
1220000002045-20-18-2.85714-10.4552-0.205939-4.35111-9.40964-inf
1230000002045-20-18-2.85714-10.4552-0.205939-4.35111-9.40964-inf
124829-20-16-2.22222-9.615-0.163776-4.03122-7.692-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
1400000002021-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1410000002003-20-18-1.25-7.93701-0.090768-3.31129-7.1433-inf
1420000002003-20-18-1.25-7.93701-0.090768-3.31129-7.1433-inf
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
1510000002003-20-18-1.25-7.93701-0.090768-3.31129-7.1433-inf
1520000001996-20-16-1.17647-7.77822-0.0839074-3.22567-6.22258-inf
1530000001996-20-16-1.17647-7.77822-0.0839074-3.22567-6.22258-inf
1540000001993-20-20-1.11111-7.63143-0.083248-3.2172-7.63143-inf
155829-20-16-2.22222-9.615-0.163776-4.03122-7.692-inf
1560000001934-20-16-1-7.36806-0.0713364-3.05579-5.89445-inf
1570000001930-20-18-1.05263-7.49512-0.0762352-3.1242-6.74561-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
1680000001905-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1690000001905-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1700000001905-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1710000001905-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1720000001905-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
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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
1860000001833-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1877606-20-18-0.8-6.8399-0.0577354-2.84774-6.15591-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
1900000001833-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
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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
1960000001831-20-18-1.81818-8.99289-0.129665-3.7293-8.0936-inf
1977605-20-16-0.769231-6.75106-0.0551864-2.8052-5.40085-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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