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
1829-20-16-2.22222-9.615-0.163776-4.03122-7.692-inf
20000001264-20-18-0.952381-7.2492-0.0703591-3.04177-6.52428-inf
30000000643-20-14-1.05263-7.49512-0.0786689-3.1571-5.24658-inf
40000000610-20-20-1.42857-8.29827-0.107436-3.5027-8.29827-inf
50000000528-20-14-1.05263-7.49512-0.0780628-3.14897-5.24659-inf
67420-20-20-0.909091-7.13766-0.0691252-3.02389-7.13766-inf
76688-20-16-0.645161-6.36663-0.0464462-2.64852-5.0933-inf
87668-20-20-0.666667-6.4366-0.0486974-2.69064-6.4366-inf
96640-20-18-1.05263-7.49512-0.0762503-3.1244-6.74561-inf
106235-20-14-0.714286-6.58634-0.0512217-2.73635-4.61044-inf
115527-20-10-1.42857-8.29826-0.102997-3.45378-4.14913-inf
122556-20-18-0.666667-6.4366-0.0482386-2.68216-5.79294-inf
132433-20-16-1-7.36806-0.0734743-3.08602-5.89445-inf
14204-20-16-1.53846-8.50581-0.112273-3.55449-6.80465-inf
15181-20-20-2-9.28318-0.147995-3.89734-9.28318-inf
160000007471-20-12-1.25-7.937-0.0942347-3.35292-4.7622-inf
170000005658-20-12-0.869565-7.03268-0.0609181-2.89914-4.21961-inf
180000005588-20-16-2.5-10-0.18164-4.17276-8-inf
190000004510-20-14-2.22222-9.615-0.158594-3.98825-6.7305-inf
200000004502-20-16-1.05263-7.49512-0.0786689-3.1571-5.9961-inf
210000003769-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
220000002780-20-18-1.66667-8.7358-0.123352-3.66777-7.86222-inf
230000002683-20-18-2.85714-10.4552-0.212522-4.39698-9.40964-inf
247694-20-16-0.769231-6.75106-0.0551864-2.8052-5.40085-inf
25181-20-20-2-9.28318-0.147995-3.89734-9.28318-inf
26204-20-16-1.53846-8.50581-0.112273-3.55449-6.80465-inf
27301-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
28401-20-18-0.645161-6.36663-0.0468714-2.65658-5.72996-inf
29490-20-12-0.869565-7.03268-0.0609181-2.89914-4.21961-inf
30788-20-20-1.17647-7.77822-0.0853512-3.24407-7.77822-inf
31893-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
32896-20-18-2.22222-9.615-0.161062-4.00883-8.6535-inf
331066-20-9.99998-1.53846-8.5058-0.111016-3.54118-4.25289-inf
341226-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
351227-20-20-1.25-7.93701-0.090768-3.31129-7.93701-inf
361295-20-16-0.869565-7.03268-0.06342-2.9383-5.62614-inf
371296-20-18-0.869565-7.03268-0.063828-2.94458-6.32941-inf
381306-20-20-1.05263-7.49512-0.076223-3.12403-7.49512-inf
391350-20-20-1.42857-8.29827-0.107411-3.50243-8.29827-inf
401361-20-18-0.645161-6.36663-0.0464417-2.64843-5.72996-inf
411388-20-16-1.05263-7.49512-0.0786689-3.1571-5.9961-inf
421428-20-14-1.81818-8.99287-0.134994-3.77971-6.295-inf
431465-20-16-1.53846-8.50581-0.10741-3.50242-6.80465-inf
441645-20-18-1.05263-7.49512-0.0756688-3.11644-6.74561-inf
451682-20-20-1.81818-8.99289-0.136857-3.79701-8.99289-inf
461685-20-20-2.22222-9.615-0.169308-4.07611-9.615-inf
471768-20-20-0.444444-5.62288-0.0335125-2.3755-5.62288-inf
481897-20-20-1.11111-7.63143-0.0805445-3.18199-7.63143-inf
492191-20-20-1.11111-7.63143-0.0812038-3.19065-7.63143-inf
502268-20-18-2.22222-9.615-0.16372-4.03076-8.6535-inf
512322-20-20-1.17647-7.77822-0.0860919-3.25342-7.77822-inf
520000005723-19.9999-13.9999-0.952376-7.24917-0.0700935-3.03793-5.07441-inf
530000005721-19.9999-11.9999-0.869559-7.03263-0.0642323-2.95077-4.21956-inf
541382-19.9998-9.99977-0.909081-7.13758-0.0666091-2.98672-3.56875-inf
551910-19.9996-15.9996-1.42855-8.29811-0.104076-3.46576-6.63846-inf
565003-19.9992-17.9992-0.645135-6.36636-0.0470919-2.66066-5.7297-inf
575004-19.9991-15.9991-0.645133-6.36635-0.0468693-2.65646-5.09303-inf
5820110408181639f_ddd-19.999-13.999-0.60603-6.235-0.0437917-2.59698-4.3644-inf
591429-19.999-13.999-1.9999-9.28272-0.149057-3.90652-6.49776-inf
6020110407235928f_ddd-19.9988-13.9988-0.606023-6.23494-0.0437913-2.59696-4.36434-inf
61804-19.9971-7.99706-0.571345-6.11332-0.0407521-2.53529-2.44479-inf
622246-19.9963-3.9963-0.952205-7.24786-0.0691344-3.02365-1.4485-inf
637944-19.9939-9.99389-0.689444-6.50775-0.0494304-2.70352-3.25288-inf
642321-19.9937-17.9937-1.11076-7.62902-0.0818622-3.19857-6.86588-inf
651680-19.9923-11.9923-1.66602-8.73242-0.12179-3.65128-5.2381-inf
662348-19.9903-13.9903-1.2494-7.93317-0.0915972-3.32028-5.55207-inf
67704-19.9892-17.9892-0.799569-6.83622-0.0590632-2.86838-6.15223-inf
680000003391-19.9887-15.9887-1.81715-8.9878-0.13307-3.76025-7.18923-inf
691679-19.9885-11.9885-1.66571-8.73077-0.121767-3.65058-5.23645-inf
70826-19.9882-11.9882-0.999409-7.3637-0.072891-3.07662-4.41648-inf
711802-19.9876-3.98763-1.17574-7.77341-0.0792443-3.16347-1.55083-inf
72553-19.9867-11.9867-0.999333-7.36315-0.073657-3.0872-4.41593-inf
73245-19.9865-13.9865-0.832773-6.92895-0.0612281-2.90274-4.84886-inf
742173-19.9857-15.9857-1.05188-7.48976-0.0761958-3.12217-5.99074-inf
756505-19.9827-17.9827-0.868815-7.02661-0.0629358-2.92911-6.32334-inf
761858-19.9798-3.97978-0.512302-5.89164-0.0364161-2.44057-1.17356-inf
770000005278-19.9797-15.9797-1.10998-7.62367-0.0811351-3.18759-6.09739-inf
786129-19.9792-15.9792-0.799168-6.83279-0.0573486-2.8394-5.46481-inf
791242-19.977116.0229-0.298165-4.91859-0.0213286-2.041783.94503-inf
800000001569-19.9761-17.9761-1.17507-7.76894-0.0867577-3.25919-6.99112-inf
811127-19.9757-15.9757-0.768296-6.74286-0.0573441-2.83899-5.39264-inf
821083-19.9746-9.97462-0.525648-5.94133-0.0375033-2.4642-2.96689-inf
830000005713-19.9728-7.97281-0.798912-6.8306-0.0588439-2.86325-2.72666-inf
842270-19.9677-11.9677-0.798707-6.82885-0.0574636-2.8402-4.09289-inf
851608-19.9663-1.96634-0.511958-5.88767-0.0362612-2.43601-0.579835-inf
860000001865-19.96190.0381336-0.831744-6.92039-0.057639-2.842540.0132202-inf
87921-19.9612-11.9612-1.33075-8.09388-0.0976854-3.38897-4.85004-inf
88293-19.9588-11.9588-0.907219-7.12296-0.0647429-2.95452-4.2679-inf
891061-19.9577-15.9577-1.24736-7.92022-0.0897549-3.29427-6.33282-inf
907682-19.95752.04247-0.688191-6.49592-0.047477-2.664190.664798-inf
911785-19.9568-15.9568-1.17393-7.76143-0.0874073-3.2652-6.20579-inf
921059-19.9549-17.9549-1.33033-8.09131-0.0976544-3.3879-7.28035-inf
93577-19.9543-3.95426-1.05022-7.47798-0.0732945-3.07879-1.48188-inf
94705-19.9515-15.9515-0.767364-6.73468-0.0562838-2.8191-5.38447-inf
951782-19.9472-17.9472-1.17337-7.7577-0.0843999-3.22628-6.97988-inf
961351-19.9463-17.9463-0.767164-6.73292-0.0575703-2.83993-6.05782-inf
970000000874-19.9459-3.94592-1.24662-7.91554-0.0897019-3.29233-1.56594-inf
981123-19.9456-5.94557-0.997278-7.34801-0.0732066-3.07667-2.19037-inf
991057-19.9454-17.9454-1.32969-8.08747-0.097608-3.38629-7.27651-inf
100202-19.9453-7.94526-0.569865-6.09748-0.0408142-2.53219-2.42895-inf
1011616-19.9437-3.94366-0.524833-5.93213-0.037304-2.45728-1.17302-inf
102433-19.9381-5.93807-0.68752-6.48959-0.0483338-2.67838-1.93276-inf
1030000004889-19.9316-11.9316-0.622861-6.27805-0.0450227-2.6152-3.75821-inf
1041781-19.9316-15.9316-1.17245-7.75161-0.0843337-3.22375-6.19597-inf
1051287-19.9291-17.9291-0.996453-7.34193-0.0726088-3.06658-6.60512-inf
1061062-19.929-15.929-1.24556-7.90884-0.0896259-3.28954-6.32144-inf
107556-19.9155-11.9155-0.995777-7.33695-0.0734062-3.07637-4.38972-inf
1080000007358-19.8961-13.8961-0.641808-6.33354-0.0463059-2.63667-4.42355-inf
1091474-19.8858-11.8858-1.8078-8.94152-0.130632-3.7243-5.34437-inf
110114-19.8832-7.8832-0.662773-6.39901-0.0482047-2.67108-2.53705-inf
1111569-19.8764-11.8764-0.828182-6.89075-0.0605341-2.8811-4.11731-inf
1122519-19.8636-11.8636-2.20707-9.54944-0.154882-3.93888-5.70344-inf
1131198-19.863218.1368-0.361149-5.2231-0.0254342-2.156954.76913-inf
114922-19.8423-9.84226-1.24014-7.8744-0.0892357-3.27522-3.9059-inf
1151625-19.83878.16125-0.440861-5.57755-0.031367-2.311182.29449-inf
116560-19.835-1.83499-1.9835-9.20659-0.130368-3.71545-0.851727-inf
1171369-19.8078-7.8078-0.707421-6.52304-0.0512309-2.71895-2.57124-inf
1182212-19.79882.20119-0.682718-6.44426-0.0489583-2.677330.716458-inf
119248-19.7952-5.79519-0.535005-5.94054-0.0383175-2.46702-1.73914-inf
120951-19.7635-13.7635-0.598895-6.1616-0.0432762-2.56641-4.291-inf
1211619-19.7513-7.7513-1.51933-8.40004-0.102783-3.42271-3.29656-inf
1221136-19.7408-11.7408-0.564023-6.03497-0.0407319-2.51317-3.58929-inf
1231199-19.732830.2672-0.298981-4.88285-0.0209232-2.012187.48959-inf
1247530-19.72762.27239-1.0383-7.39304-0.0716701-3.03270.851592-inf
1250000001316-19.725916.2741-0.294416-4.85674-0.0210604-2.016114.00687-inf
1261748-19.7055-13.7055-2.1895-9.47343-0.151406-3.88842-6.58893-inf
1271120-19.6904-11.6904-1.23065-7.81412-0.0885526-3.25015-4.63932-inf
1281780-19.66450.33548-0.728316-6.55484-0.0533825-2.743190.111827-inf
1295005-19.659-13.659-0.578205-6.06831-0.0419404-2.53076-4.21624-inf
1301449-19.6589-9.65885-1.09216-7.50126-0.082506-3.17103-3.68554-inf
1317670-19.6512-13.6512-0.561463-6.00758-0.04054-2.50161-4.17331-inf
132950-19.6421-13.6421-0.595215-6.12374-0.0430103-2.55064-4.25314-inf
1331894-19.6309-7.6309-0.613465-6.18334-0.0441426-2.57185-2.40358-inf
1346286-19.5883-11.5883-0.652944-6.30411-0.0463627-2.61048-3.72947-inf
1351783-19.5225-11.5225-0.454012-5.57245-0.0336214-2.34007-3.28895-inf
13620110407171758f_ddd-19.49922.50085-0.779966-6.66862-0.0550351-2.755650.855278-inf
1376610-19.48832.51171-1.08268-7.43617-0.0797518-3.117180.958396-inf
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1390000000684-19.4519-15.4519-0.845734-6.83994-0.061466-2.85443-5.43341-inf
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1411336-19.4265-15.4265-0.747172-6.55746-0.0557649-2.76089-5.20725-inf
142255-19.3693-11.3693-0.77477-6.62419-0.0560804-2.76066-3.88823-inf
1437601-19.3371-15.3371-1.38122-8.02323-0.100628-3.35095-6.36358-inf
1442525-19.3098-15.3098-1.93098-8.96282-0.141746-3.7528-7.10618-inf
1458230-19.298618.7014-0.344618-5.04425-0.0245358-2.090664.88815-inf
1462132-19.2925-11.2925-0.918693-6.99278-0.0673924-2.92727-4.0931-inf
1472295-19.2862-13.2862-1.01506-7.22763-0.0758613-3.04442-4.97909-inf
148384-19.2848-5.28483-0.838471-6.7812-0.0602188-2.81874-1.85833-inf
1496154-19.2842-11.2842-0.96421-7.10436-0.0708338-2.97542-4.15714-inf
1502127-19.2836-9.28355-0.964178-7.10412-0.0710768-2.97875-3.42009-inf
1512727-19.2826-7.28262-0.91822-6.98918-0.0664318-2.9123-2.63966-inf
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1532179-19.2813-17.2813-1.13419-7.49869-0.0826302-3.13187-6.72087-inf
1540000000191-19.2805-7.28051-0.91812-6.98842-0.0664245-2.91198-2.6389-inf
1552358-19.2803-7.28026-0.876376-6.8808-0.0633707-2.86663-2.5982-inf
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1571907-19.2788-7.27878-0.688528-6.34883-0.0499006-2.64701-2.39703-inf
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1921481-18.8531-8.85312-1.71392-8.4772-0.122229-3.51545-3.98076-inf
193665-18.8395-4.83952-0.649639-6.13202-0.0461168-2.53902-1.5752-inf
194914-18.825-6.82504-1.17656-7.47072-0.0770546-3.01132-2.70852-inf
195296-18.8047-16.8047-1.70951-8.45541-0.118921-3.47746-7.55612-inf
1962320-18.78713.21291-0.469677-5.49338-0.0333862-2.27560.939462-inf
1971747-18.7685-0.768461-0.507256-5.63242-0.0363271-2.33899-0.230615-inf
198562-18.747311.2527-0.85215-6.69059-0.0615764-2.786754.01589-inf
1997462-18.6978-10.6978-0.890373-6.77722-0.0653149-2.83704-3.87754-inf
2000000005725-18.6856-8.68561-0.93428-6.88384-0.0683649-2.87927-3.19981-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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