Protein sequence
Chain A:
SGLVKMSAPSGAVENCIVQVTCGSMTLNGLWLDNTVWCPRHIMCPADQLTDPNXDALLISKTNHSFIVQKHIGAQANLRVVAHSMVGVLLKLTVDVANPSTPAXTFSTVKPGASFSVLACXNGKPTGVFTVNLRHNSTIKGSFLCGSCGSVGXTENGGVINFVXMHQMELSNGTHTGSSFDGVMXGAFEDKQTHQLQLTDKXCTINVVAWLXAAVLNGCKWFVKPTRVGIVTXNEWALSNQFTEFVGTQSIDMLAHRTGVSVEQMLAAIQSLHAGFQGKTILGQSTLEDEFTPDDVNMQVMGVVMQSGLVKMSAPSGAVENCIVQVTCGSMTLNGLWLDNTVWCPRHIMCPADQLTDPNXDALLISKTNHSFIVQKHIGAQANLRVVAHSMVGVLLKLTVDVANPSTPAXTFSTVKPGASFSVLACXNGKPTGVFTVNLRHNSTIKGSFLCGSCGSVGXTENGGVINFVXMHQMELSNGTHTGSSFDGVMXGAFEDKQTHQLQLTDKXCTINVVAWLXAAVLNGCKWFVKPTRVGIVTXNEWALSNQFTEFVGTQSIDMLAHRTGVSVEQMLAAIQSLHAGFQGKTILGQSTLEDEFTPDDVNMQVMGVVMQ

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
1000000582318018245113.3933.2107347.0309114.65345
2000000633123023246134.5053.2815955.7845135.67446
3000000575423023246.0001134.5053.2815955.7846135.67546.0001
40000005787230.121234.12146.0241134.5753.104754.7827136.91546.0241
50000005817230.175236.17546.035134.6073.1054354.7956138.11646.035
6000000633428028246.6667154.093.2524963.4129155.19146.6667
70000005786280.257286.25746.7095154.2313.1794662.9731157.53346.7095
80000003410330.393340.39347.199172.7153.2336970.6729177.94347.199
90000002496331.394339.39447.3419173.2393.3087771.3595177.42147.3419
100000005788380.133386.13347.5166190.0663.272677.9091193.06647.5166
110000005818380.507392.50747.5634190.2543.2746477.9764196.25447.5634
120000006323430.6442.647.8445207.0113.3066184.9527212.7847.8445
130000005826430.601442.60147.8445207.0113.3066184.9528212.7847.8445
140000005795431.291439.29147.9212207.3433.3129885.0981211.18947.9212
150000006324431.578441.57847.9531207.4813.3662385.5896212.28947.9531
160000003750431.62443.6247.9577207.5013.3665685.5978213.2747.9577
17000000241248048048222.7963.523593.2866222.79648
18000000217648048048222.7963.523593.2866222.79648
19000000167748048048222.7963.523593.2866222.79648
20000000008448048048222.7963.523593.2866222.79648
21000000358948048048222.7963.523593.2866222.79648
22000000683548048048222.7963.523593.2866222.79648
23000000286248048048222.7963.523593.2866222.79648
240000000072480.001482.00148.0001222.7973.5764493.7515223.72548.0001
250000001937480.001482.00148.0001222.7963.6309894.2256223.72548.0001
260000002430480.004484.00448.0004222.7983.5235493.2874224.65548.0004
270000000385480.01482.0148.001222.8013.5235893.2884223.72948.001
280000000359480.012486.01248.0012222.8023.523693.289225.58748.0012
290000000240480.018486.01848.0018222.8053.5236493.29225.58948.0018
300000002092480.121482.12148.0121222.8523.5243993.3101223.78148.0121
310000005111480.135482.13548.0135222.8593.524593.3129223.78748.0135
320000000685480.154482.15448.0154222.8683.5246493.3165223.79648.0154
330000005820480.271488.27148.0271222.9223.4251892.4454226.63548.0271
340000005780480.409492.40948.0409222.9863.3313691.6111228.55648.0409
350000000268480.736496.73648.0736223.1383.3326691.6646230.56448.0736
360000005821481.171491.17148.1171223.343.3829692.179227.98148.1171
370000006329481.376493.37648.1376223.4353.3380791.7955229.00548.1376
380000002941481.739495.73948.1739223.6033.3869592.2877230.10248.1739
390000002704482.06484.0648.206223.7523.5386393.6869224.68148.206
400000003108482.084484.08448.2084223.7633.538893.6915224.69248.2084
410000000719482.088484.08848.2088223.7663.5388393.6924224.69448.2088
425474483.693485.69348.3693224.513.6050794.4824225.43948.3693
43000000215953053048.1818238.3113.5283599.7029238.31148.1818
44000000183153053248.1818238.3113.4361298.8264239.21148.1818
45000000634853053248.1818238.3113.4816299.2608239.21148.1818
46000000315653053248.1818238.3113.4816299.2608239.21148.1818
47000000263953053248.1818238.3113.4361298.8264239.21148.1818
480000003670530.002534.00248.182238.3123.4816399.2612240.11148.182
490000001562530.003534.00348.1821238.3133.3927298.409240.11248.1821
500000002746530.003532.00348.1821238.3133.5283799.7035239.21248.1821
510000005775530.004532.00448.1821238.3133.4816499.2615239.21248.1821
520000003739530.004532.00448.1821238.3133.4816499.2615239.21248.1821
530000005746530.011534.01148.1828238.3173.4816999.2629240.11548.1828
540000002240530.012534.01248.1829238.3173.481799.2629240.11548.1829
550000001557530.012534.01248.1829238.3173.481799.263240.11548.1829
560000000562530.014532.01448.1831238.3183.4817199.2633239.21748.1831
57455530.02534.0248.1837238.3213.57648100.157240.11948.1837
580000006346530.027534.02748.1842238.3233.4362998.8314240.12248.1842
590000005781530.165540.16548.1968238.3863.482799.2917242.88248.1968
600000006345530.177536.17748.1979238.3913.3929298.4324241.08948.1979
610000001411530.185534.18548.1986238.3953.4373298.861240.19348.1986
620000005806530.242534.24248.2039238.423.4832199.3062240.21948.2039
630000000477530.283540.28348.2076238.4393.4379598.8792242.93548.2076
640000002085530.524542.52448.2295238.5473.3951498.497243.94348.2295
650000000121530.532542.53248.2302238.5513.3951998.4984243.94648.2302
660000005779530.546544.54648.2315238.5573.3529298.0897244.85248.2315
670000001649530.72534.7248.2473238.6353.5331499.8383240.43448.2473
680000002064531.484541.48448.3167238.9793.4457499.1032243.47548.3167
690000000220531.499541.49948.3181238.9853.4458399.1059243.48248.3181
700000006340531.814545.81448.3468239.1273.403498.7365245.42248.3468
710000005764532.056534.05648.3687239.2363.4951399.6459240.13548.3687
720000005766532.058534.05848.3689239.2373.4951499.6462240.13648.3689
730000000195532.06536.0648.3691239.2383.4494799.2106241.03748.3691
740000005771532.362536.36248.3965239.3733.4514399.2668241.17248.3965
750000005796533.653541.65348.5139239.9543.5056299.945243.55148.5139
760000005739533.755535.75548.52322403.60168100.862240.89948.5232
77000000278058058248.3333253.3383.5772106.365254.21248.3333
780000000586580.09584.0948.3408253.3773.48918105.496255.12548.3408
790000005616580.76588.7648.3967253.673.53699106.058257.16548.3967
800000005793630.34642.3448.4877268.0773.45858111.177273.18148.4877
810000006343631.438643.43848.5722268.5453.4267110.963273.64848.5722
820000003017680.044692.04448.5746282.1593.49986117.411287.13848.5746
830000000313680.072684.07248.5766282.1713.46481117.021283.83148.5766
840000003746681.271703.27148.6622282.6683.43417116.812291.79648.6622
850000002017682.086702.08648.7204283.0063.43901116.96291.30548.7204
860000000682685.621697.62148.973284.4733.49308117.976289.45248.973
87000000202173073048.66672963.57244123.93829648.6667
88000000190573073048.66672963.57244123.93829648.6667
89000000183373073048.66672963.57244123.93829648.6667
90000000009173073048.66672963.57244123.93829648.6667
91000000279873073048.66672963.57244123.93829648.6667
920000006766730.003732.00348.6669296.0023.57246123.938296.81348.6669
930000003820730.003732.00348.6668296.0023.57246123.938296.81248.6668
940000001868730.005732.00548.667296.0023.57247123.939296.81348.667
950000005733730.025732.02548.6683296.0113.57257123.942296.82248.6683
960000002128730.16732.1648.6773296.0653.57323123.965296.87648.6773
970000001044730.161732.16148.6774296.0663.57323123.965296.87748.6774
980000005621730.161732.16148.6774296.0663.57323123.965296.87748.6774
990000003658730.163732.16348.6775296.0663.57324123.965296.87748.6775
1000000005732730.182732.18248.6788296.0743.57333123.969296.88548.6788
1010000003302730.187732.18748.6791296.0763.50421123.165296.88748.6791
1020000000229730.194732.19448.6796296.0793.57339123.971296.8948.6796
1030000002954730.197732.19748.6798296.083.57341123.971296.89148.6798
1040000005749730.209734.20948.6806296.0853.43984122.408297.70748.6806
1050000003244730.491736.49148.6994296.23.57485124.021298.63348.6994
1060000006942730.504736.50448.7003296.2053.57491124.023298.63848.7003
1070000002383730.515736.51548.701296.2093.57496124.025298.64248.701
1087599731.378735.37848.7585296.5593.54711123.8298.18148.7585
109000000257278078048.75309.5433.53995129.14309.54348.75
110000000200378078248.75309.5433.53995129.14310.33748.75
111000000045278078248.75309.5433.53995129.14310.33748.75
112000000282878078048.75309.5433.53995129.14309.54348.75
1130000005737780.087784.08748.7554309.5783.50825128.763311.16548.7554
1140000002476780.182784.18248.7614309.6163.50868128.779311.20348.7614
1150000002503780.184784.18448.7615309.6163.50869128.779311.20448.7615
1160000000518780.184784.18448.7615309.6163.50869128.779311.20448.7615
1170000005776780.19784.1948.7619309.6193.50871128.78311.20648.7619
1180000005778780.218784.21848.7636309.633.50884128.785311.21748.7636
1190000000446780.344796.34448.7715309.683.5094128.806316.02948.7715
1200000006325781.004789.00448.8128309.9423.51237128.915313.11748.8128
1210000001892781.355789.35548.8347310.0813.51395128.973313.25648.8347
1220000005825781.476805.47648.8423310.1293.45126128.214319.65348.8423
1230000001115781.503807.50348.8439310.143.45138128.219320.45848.8439
1240000003864781.833783.83348.8646310.2713.61652130.269311.06448.8646
1257565836.161842.16149.1859325.1923.53982135.265327.52649.1859
1267566931.244943.24449.0129348.993.6184146.402353.48751.7358
1270000005784931.308949.30849.0162349.0143.53612145.291355.75951.7394
1280000005785931.319949.31949.0168349.0183.53616145.292355.76349.0168
1290000005783931.329949.32949.0173349.0213.5362145.294355.76749.0173
1307768935.191941.19149.2206350.4693.60724146.665352.71749.2206
13115631182.161196.1649.2568409.8333.59986171.348414.68749.2568
13275671233.61251.649.3441421.8863.58197175.991428.04249.3441

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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