Protein sequence
Chain A:
HGGGWGQPHGGGWGQPHGGGWGQP

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
220000003276-20-12-2.85714-10.4552-0.0863744-3.25698-6.2731-inf
230000002780-20-18-1.66667-8.7358-0.123352-3.66777-7.86222-inf
240000002683-20-18-2.85714-10.4552-0.212522-4.39698-9.40964-inf
257694-20-16-0.769231-6.75106-0.0551864-2.8052-5.40085-inf
26181-20-20-2-9.28318-0.147995-3.89734-9.28318-inf
27204-20-16-1.53846-8.50581-0.112273-3.55449-6.80465-inf
28301-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
29401-20-18-0.645161-6.36663-0.0468714-2.65658-5.72996-inf
30490-20-12-0.869565-7.03268-0.0609181-2.89914-4.21961-inf
31788-20-20-1.17647-7.77822-0.0853512-3.24407-7.77822-inf
32893-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
33896-20-18-2.22222-9.615-0.161062-4.00883-8.6535-inf
341066-20-9.99998-1.53846-8.5058-0.111016-3.54118-4.25289-inf
351226-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
361227-20-20-1.25-7.93701-0.090768-3.31129-7.93701-inf
371295-20-16-0.869565-7.03268-0.06342-2.9383-5.62614-inf
381296-20-18-0.869565-7.03268-0.063828-2.94458-6.32941-inf
391306-20-20-1.05263-7.49512-0.076223-3.12403-7.49512-inf
401350-20-20-1.42857-8.29827-0.107411-3.50243-8.29827-inf
411361-20-18-0.645161-6.36663-0.0464417-2.64843-5.72996-inf
421388-20-16-1.05263-7.49512-0.0786689-3.1571-5.9961-inf
431428-20-14-1.81818-8.99288-0.134995-3.77971-6.29501-inf
441465-20-16-1.53846-8.50581-0.10741-3.50242-6.80465-inf
451645-20-18-1.05263-7.49512-0.0756688-3.11644-6.74561-inf
461682-20-20-1.81818-8.99289-0.136857-3.79701-8.99289-inf
471685-20-20-2.22222-9.615-0.169308-4.07611-9.615-inf
481768-20-20-0.444444-5.62288-0.0335125-2.3755-5.62288-inf
491897-20-20-1.11111-7.63143-0.0805445-3.18199-7.63143-inf
502191-20-20-1.11111-7.63143-0.0812038-3.19065-7.63143-inf
512268-20-18-2.22222-9.615-0.16372-4.03076-8.6535-inf
522322-20-20-1.17647-7.77822-0.0860919-3.25342-7.77822-inf
530000005723-19.9998-13.9998-0.952373-7.24914-0.0700932-3.03792-5.07438-inf
540000005721-19.9998-11.9998-0.869558-7.03262-0.0642322-2.95077-4.21955-inf
551382-19.9998-9.99977-0.909081-7.13758-0.0666091-2.98672-3.56875-inf
561910-19.9996-15.9996-1.42854-8.2981-0.104076-3.46575-6.63845-inf
575003-19.9992-17.9992-0.645135-6.36636-0.0470919-2.66066-5.7297-inf
585004-19.9991-15.9991-0.645133-6.36635-0.0468693-2.65646-5.09303-inf
5920110408181639f_ddd-19.999-13.999-0.60603-6.235-0.0437917-2.59698-4.3644-inf
601429-19.999-13.999-1.9999-9.2827-0.149057-3.90651-6.49775-inf
6120110407235928f_ddd-19.9988-13.9988-0.606023-6.23494-0.0437913-2.59696-4.36434-inf
621050-19.9979-15.9979-0.999894-7.36728-0.0748099-3.10439-5.89367-inf
63804-19.9971-7.99706-0.571345-6.11332-0.0407521-2.53529-2.44479-inf
642246-19.9963-3.9963-0.952205-7.24786-0.0691344-3.02365-1.4485-inf
657944-19.9939-9.99389-0.689444-6.50775-0.0494304-2.70352-3.25288-inf
662321-19.9937-17.9937-1.11076-7.62902-0.0818622-3.19857-6.86588-inf
671680-19.9922-11.9922-1.66602-8.73241-0.121789-3.65127-5.23809-inf
682348-19.9903-13.9903-1.24939-7.93315-0.0915969-3.32027-5.55205-inf
69704-19.9892-17.9892-0.799569-6.83622-0.0590632-2.86838-6.15223-inf
700000003391-19.9887-15.9887-1.81716-8.98782-0.13307-3.76025-7.18924-inf
711679-19.9885-11.9885-1.66571-8.73077-0.121767-3.65058-5.23645-inf
72826-19.9882-11.9882-0.999409-7.3637-0.072891-3.07662-4.41648-inf
731802-19.9876-3.98758-1.17574-7.77339-0.0792441-3.16346-1.55082-inf
74553-19.9867-11.9867-0.999334-7.36316-0.073657-3.0872-4.41593-inf
75245-19.9865-13.9865-0.832773-6.92895-0.0612281-2.90274-4.84886-inf
762173-19.9857-15.9857-1.05188-7.48976-0.0761958-3.12217-5.99074-inf
770000004740-19.9838-13.9838-0.951609-7.24332-0.0688374-3.01805-5.06856-inf
786505-19.9827-17.9827-0.868815-7.02661-0.0629358-2.92911-6.32334-inf
791858-19.9798-3.97979-0.512302-5.89164-0.0364161-2.44057-1.17356-inf
800000005278-19.9797-15.9797-1.10998-7.62367-0.0811351-3.18759-6.09739-inf
816129-19.9792-15.9792-0.799168-6.83279-0.0573486-2.8394-5.46481-inf
821242-19.977116.0229-0.298165-4.91859-0.0213286-2.041783.94503-inf
830000001569-19.9761-17.9761-1.17507-7.76894-0.0867577-3.25919-6.99112-inf
841127-19.9757-15.9757-0.768296-6.74286-0.0573441-2.83899-5.39264-inf
851083-19.9746-9.97463-0.525648-5.94134-0.0375033-2.4642-2.9669-inf
860000005713-19.9729-7.97291-0.798917-6.83064-0.0588443-2.86327-2.7267-inf
872270-19.9677-11.9677-0.798707-6.82885-0.0574636-2.8402-4.09289-inf
881608-19.9662-1.96622-0.511954-5.88764-0.036261-2.436-0.579798-inf
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90921-19.9612-11.9612-1.33074-8.09385-0.0976851-3.38896-4.85001-inf
91293-19.9587-11.9587-0.907215-7.12293-0.0647427-2.95451-4.26787-inf
921061-19.9577-15.9577-1.24736-7.92022-0.0897549-3.29427-6.33282-inf
937682-19.95742.04255-0.688188-6.49589-0.0474768-2.664180.664825-inf
941785-19.9568-15.9568-1.17393-7.76143-0.0874073-3.2652-6.20579-inf
951059-19.9549-17.9549-1.33033-8.09131-0.0976544-3.3879-7.28035-inf
96577-19.9543-3.95429-1.05023-7.47799-0.0732946-3.0788-1.48189-inf
97705-19.9515-15.9515-0.767364-6.73468-0.0562838-2.8191-5.38447-inf
981782-19.9472-17.9472-1.17337-7.7577-0.0843999-3.22628-6.97988-inf
991351-19.9463-17.9463-0.767164-6.73292-0.0575703-2.83993-6.05782-inf
1000000000874-19.9459-3.94585-1.24662-7.91552-0.0897016-3.29232-1.56591-inf
1011123-19.9457-5.94575-0.997287-7.34808-0.0732073-3.0767-2.19043-inf
1021057-19.9454-17.9454-1.32969-8.08747-0.097608-3.38629-7.27651-inf
103202-19.9452-7.94524-0.569864-6.09747-0.0408142-2.53219-2.42895-inf
1041616-19.9436-3.9436-0.524832-5.93211-0.0373039-2.45727-1.173-inf
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106887-19.933-11.933-0.60403-6.21443-0.0436472-2.58841-3.7203-inf
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1081781-19.9316-15.9316-1.17245-7.75161-0.0843337-3.22375-6.19597-inf
1091287-19.9291-17.9291-0.996453-7.34193-0.0726088-3.06658-6.60512-inf
1101062-19.929-15.929-1.24556-7.90884-0.0896259-3.28954-6.32144-inf
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1120000007358-19.8961-13.8961-0.641809-6.33354-0.0463059-2.63668-4.42355-inf
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1162519-19.8637-11.8637-2.20708-9.54948-0.154883-3.9389-5.70348-inf
1171198-19.86318.137-0.361146-5.22306-0.025434-2.156934.76918-inf
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1230000004017-19.8305-1.8305-0.535959-5.95113-0.0383827-2.47135-0.549333-inf
1240000004064-19.8281-5.82807-0.566516-6.06165-0.0410793-2.52771-1.7817-inf
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1280000004043-19.8203-9.82029-0.600615-6.17929-0.043787-2.5814-3.06163-inf
1290000003999-19.8202-5.8202-0.600612-6.17926-0.0435927-2.57757-1.81454-inf
1300000004033-19.8186-5.81855-0.61933-6.24245-0.0449723-2.60433-1.83273-inf
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1330000004036-19.8169-1.81691-0.600512-6.17824-0.0433931-2.57334-0.566449-inf
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1350000004018-19.816-7.81604-0.582825-6.11679-0.0422831-2.55113-2.41265-inf
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1535005-19.659-13.659-0.578205-6.06831-0.0419404-2.53076-4.21624-inf
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1932969-19.267828.7322-0.287579-4.74395-0.0205271-1.967877.0742-inf
1940000001950-19.26150.738466-0.62134-6.13155-0.0445487-2.547250.235077-inf
1950000001991-19.2593-11.2593-1.92593-8.9394-0.139399-3.72547-5.22612-inf
1961776-19.2577-11.2577-1.28385-7.80863-0.0951818-3.28036-4.56479-inf
197205-19.2544-3.25436-0.802265-6.67511-0.0565842-2.75794-1.12822-inf
1980000006353-19.2522-11.2522-0.91677-6.97814-0.0669995-2.9175-4.07846-inf
1990000002226-19.25190.74806-0.641731-6.19585-0.0455846-2.565990.240748-inf
2007398-19.24334.75666-0.493419-5.67447-0.0350846-2.350851.40264-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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