Protein sequence
Chain B:
MQPASAKWXDRRDXVFIEFCVEDSKDVNVNFEKSKLTFSCLGGSDNFKHLNEIDLFHCIDPNDSKHKRTDRSILCCLRKGESGQSWPRLTKERAKLNWLSVDFNNWKDWE

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
1350830327.518.89880.5169217.7485820.1587inf
2704834.835936.83598.7089821.94520.5998138.9954623.2052inf
3704438.708842.70889.6772124.3850.6441389.8824926.9049inf
4547280821646.78431.0799419.048547.9539inf
5568985.649287.649217.129850.0881.1885520.58251.2576inf
6102786.323490.323417.264750.48231.1972120.7452.8215inf
7643390.596796.596718.119352.98131.222321.567556.4901inf
8253693.083193.083118.616654.43531.499723.509854.4353inf
9547997.1674101.16719.433556.82391.1021221.831859.1631inf
10547999.1578103.15819.831657.98781.124722.27960.327inf
11652113013621.666771.54181.4438729.004974.8437inf
122284130.001134.00126.000276.02521.4415728.989778.3644inf
132913130.004134.00421.667471.54411.4755829.216373.7454inf
145511130.282134.28221.713771.69711.5126229.500873.8983inf
150000001644132.172138.17222.028672.73691.5001829.703476.0388inf
164355133.111137.11122.185173.25361.5108429.914475.4549inf
176704139.905145.90523.317576.99261.6243431.679780.2945inf
184559142.524146.52423.75478.43391.6547532.272880.6352inf
196706149.052157.05224.842182.02671.6909733.491886.4292inf
20000000268318018225.714394.09641.912739.572895.1419inf
212938180.018184.01830.00399.06761.7275238.2547101.269inf
222954181.101187.10125.871694.6721.7732438.743997.8085inf
234560182.721188.72126.102995.51871.789139.090498.6552inf
24365183.906193.90626.272396.13821.7833839.2174101.366inf
255581183.934183.93426.276296.15281.874239.876196.1528inf
260000000640185.056193.05626.436696.73951.8112239.5846100.922inf
275721190.35194.3527.192899.50691.9005340.9883101.598inf
280000002496190.876198.87627.267999.78181.9057841.1015103.964inf
290000002496191.215199.21527.316599.95931.9091741.1747104.141inf
300000003410193.475203.47527.6393101.1411.8936241.3855106.368inf
316705194.457202.45727.7796101.6541.9040241.6013105.836inf
32319201.165209.16528.7378105.161.7615141.4632109.342inf
330000003410203.995213.99529.1421106.641.9965843.6357111.867inf
34319206.727214.72729.5324108.0681.8102242.6096112.25inf
353786214.59222.5930.6557112.1782.1416546.2014116.36inf
360000000949231.209233.20928.9012115.6052.1381748.5308116.605inf
375579234.204234.20429.2755117.1022.0880148.5631117.102inf
387963234.547244.54729.3184117.2741.9862147.8074122.274inf
390000002322243.402253.40230.4253121.7012.0954749.8858126.701inf
406632243.745243.74530.4681121.8722.1738950.5478121.872inf
410000005613248.647258.64731.0809124.3242.1398650.9547129.324inf
420000003172259.498269.49832.4372129.7492.2726653.4893134.749inf
430000003172259.865269.86532.4832129.9332.2758953.5652134.933inf
440000003172259.916269.91632.4896129.9582.2763353.5757134.958inf
456443275.083285.08334.3853137.5412.4082756.6949142.541inf
46181279.336279.33627.9336129.6572.0670254.4335129.657inf
47000000217628028028129.9642.0553854.4172129.964inf
48000000217628028028129.9642.0553854.4172129.964inf
49000000683528028028129.9642.0553854.4172129.964inf
50000000683528028028129.9642.0553854.4172129.964inf
51000000493628028231.1111134.612.2015355.6776135.571inf
523580281.067285.06731.2297135.1232.2642256.3439137.046inf
533580282.341286.34131.3712135.7352.2744956.5992137.658inf
540000003589282.497282.49728.2497131.1242.0737154.9025131.124inf
556449282.677294.67731.4086135.8972.2048356.0599141.666inf
560000001677282.778282.77828.2778131.2542.0757754.9571131.254inf
570000001677282.904282.90428.2904131.3132.076754.9816131.313inf
580000003589283.659283.65928.3659131.6632.0822455.1284131.663inf
593580287.673291.67331.9637138.2992.3174457.6682140.222inf
60181289.086289.08628.9086134.1822.1391656.3333134.182inf
610000000126289.134301.13432.126139.0012.2202857.043144.77inf
626447290.698300.69832.2998139.7532.2673957.6505144.56inf
633980291.043295.04332.3381139.9192.3832958.663141.842inf
646450292.139304.13932.4599140.4462.2786357.9363146.215inf
65181292.544292.54429.2544135.7872.1647557.0073135.787inf
660000000671292.764296.76432.5293140.7462.3973959.0098142.669inf
670000000530292.913300.91329.2913135.9582.1194556.6544139.671inf
686913298.451302.45133.1613143.482.3107559.0427145.403inf
695576309.184309.18434.3538148.642.4492961.6346148.64inf
700000001160313.236327.23634.804150.5882.4053661.7981157.319inf
710000003750314.743326.74334.9714151.3132.4549462.4191157.082inf
726339315.568327.56835.0631151.7092.4605662.5758157.478inf
73550315.91325.9131.591146.6322.1042459.4394151.274inf
74297316.337326.33735.1486152.0792.4296362.4137156.887inf
758621320.451320.45132.0451148.742.3523162.2786148.74inf
760000002412321.681321.68132.1681149.3112.3613462.5177149.311inf
770000003750323.934335.93435.9927155.7312.5266364.2418161.5inf
780000001394326.092326.09232.6092151.3582.3588163.0654151.358inf
790000004934327.696331.69632.7696152.1032.2886362.6382153.959inf
800000001394329.304329.30432.9304152.8492.3820563.6866152.849inf
81297329.539339.53936.6155158.4262.5310265.0184163.233inf
820000004933329.892333.89232.9892153.1222.3039763.058154.979inf
83000000139433033033153.1722.3870863.8212153.172inf
84000000008433033033153.1722.4224164.1345153.172inf
85000000008433033033153.1722.4224164.1345153.172inf
86000000493533033433153.1722.3047363.0787155.029inf
87137733033030148.3832.196962.0792148.383inf
886118330.039334.03930.0035148.42.1397261.5407150.199inf
893981330.476336.47633.0476153.3942.3927163.9328156.178inf
908415331.116333.11633.1115153.692.430664.3513154.619inf
911191331.482331.48233.1482153.8612.4332964.4226153.861inf
920000002862331.546331.54633.1546153.892.4337664.435153.89inf
930000002862331.614331.61433.1614153.9222.4342664.4483153.922inf
940000002704332.06334.0633.206154.1292.4375364.5348155.057inf
957432332.062334.06233.2062154.132.4375564.5353155.058inf
967432332.062334.06233.2062154.132.4375564.5353155.058inf
970000000719332.091334.09133.2091154.1432.4377664.541155.071inf
982525332.139336.13933.2139154.1652.4381164.5503156.022inf
996121332.537336.53730.2307149.5242.1844762.2791151.322inf
1000000003108332.693334.69333.2693154.4222.4421764.6578155.351inf
1010000006602333.731337.73133.3731154.9042.4158264.5584156.761inf
1020000000841333.928337.92833.3928154.9962.4527664.9113156.852inf
1030000000655334.521346.52133.4521155.2712.2890563.5089160.841inf
104192334.902352.90233.4902155.4482.2011962.7332163.802inf
1050000000151336.319342.31933.6319156.1062.4350165.0631158.89inf
1061427339.149343.14933.9149157.4192.5663166.583159.276inf
1075685340.435352.43534.0435158.0162.3295164.6315163.586inf
1083982341.295347.29534.1295158.4152.4710466.0257161.2inf
1091429343.977349.97734.3977159.662.5637467.191162.445inf
1100000001712344.07348.0734.407159.7032.6035567.5491161.56inf
1111861344.346346.34634.4346159.8312.5656967.2561160.76inf
1121861344.59346.5934.459159.9442.567567.3037160.873inf
1131861344.741346.74134.4741160.0142.5686367.3331160.943inf
1141861344.795346.79534.4795160.042.5690467.3438160.968inf
1151861344.837346.83734.4837160.0592.5693567.352160.988inf
1160000001843345.8351.834.58160.5062.5773367.5471163.291inf
1176138346.681346.68134.6681160.9152.7049868.7609160.915inf
1186138347.943347.94334.7943161.5012.7148269.0111161.501inf
1196097348.293356.29334.8293161.6632.5566967.6898165.377inf
1200000000385349.582351.58234.9582162.2622.5661667.9403163.19inf
1216097349.623357.62334.9623162.2812.5664667.9482165.994inf
1226097350.537358.53735.0537162.7052.5731768.1259166.418inf
1236097351.338359.33835.1338163.0772.5790568.2816166.79inf
124296353.104355.10432.1004158.7712.2330365.298159.671inf
1258244354.059356.05935.4059164.342.5990268.8103165.268inf
1268244354.06356.0635.406164.342.5990268.8104165.268inf
1278244354.122356.12235.4122164.3692.5994868.8225165.297inf
1286097354.617362.61735.4617164.5992.6031268.9188168.312inf
1290000000685355.332357.33235.5332164.9312.6083669.0577165.859inf
1300000000385355.388357.38835.5388164.9572.6087769.0686165.885inf
1318250355.512355.51235.5512165.0142.6096869.0926165.014inf
1320000000980356.243360.24335.6243165.3532.6956769.939167.21inf
1338250357.322357.32235.7322165.8542.6229769.4445165.854inf
1344903361.036363.03636.1036167.5782.6502470.1663168.507inf
1358250362.136362.13636.2136168.0892.6583170.3801168.089inf
1360000005111362.265364.26536.2265168.1482.6592570.4051169.077inf
1370000003517362.769374.76936.2769168.3832.5505169.4965173.952inf
1388250363.82363.8236.382168.872.6706770.7072168.87inf
1396341365.318381.31836.5318169.5652.5325369.6571176.992inf
1400000002699371.059373.05930.9216162.0752.2879568.0421162.949inf
1410000000672371.8371.833.8167.1782.4423969.6324167.178inf
1420000000672374.85374.8534.0773168.5492.4624370.2037168.549inf
1430000001831375.347377.34734.1224168.7722.4334669.989169.672inf
1440000001831377.338379.33834.3034169.6682.4463770.3603170.567inf
1450000001831378.674380.67434.4249170.2692.4550370.6094171.168inf
1463058379.985381.98534.5441170.8582.4635470.854171.758inf
147000000119638038834.5455170.8652.4656470.876174.462inf
148000000358638038034.5455170.8652.4962671.1681170.865inf
149000000510838038034.5455170.8652.4962671.1681170.865inf
150000000493238038634.5455170.8652.3871870.116173.563inf
151000000263938038234.5455170.8652.4636370.8567171.764inf
152000000263938038234.5455170.8652.4636370.8567171.764inf
153117438038234.5455170.8652.4636370.8567171.764inf
154434738038234.5455170.8652.4636370.8567171.764inf
155434838038234.5455170.8652.4636370.8567171.764inf
1560000001562380.004384.00434.5458170.8662.4325270.5576172.665inf
1572379380.556386.55634.596171.1152.5012971.2853173.812inf
1588800380.598386.59834.5998171.1342.5015771.2933173.832inf
1590000000158381.245387.24534.6586171.4252.5387671.726174.122inf
1601175381.621383.62134.6928171.5942.4741471.159172.493inf
1612379381.668387.66834.6971171.6152.508671.4937174.313inf
1620000002746381.859383.85934.7145171.7012.5421471.8349172.6inf
1630000003447382.076386.07634.7342171.7982.4770971.2437173.597inf
1648248382.585386.58534.7804172.0272.4803971.3387173.826inf
1655840382.616388.61634.7833172.0412.5148371.6712174.739inf
1660000004931382.632388.63234.7847172.0482.4037170.6016174.746inf
167379382.691392.69134.7901172.0752.3891970.4664176.571inf
1682495382.984386.98434.8167172.2072.5165571.7336174.005inf
1698248383.043387.04334.8221172.2332.4833671.424174.032inf
1700000001707383.231391.23134.8391172.3172.5345371.9348175.915inf
1710000000507383.391391.39134.8538172.392.5355971.965175.987inf
1720000002608383.582387.58234.8711172.4752.5536172.1589174.274inf
1730000002608383.588387.58834.8716172.4782.5536572.1601174.277inf
1740000001196383.597391.59734.8725172.4822.4889871.5469176.079inf
1750000001411383.714387.71434.883172.5352.4877171.5491174.333inf
1766918384.521384.52134.9564172.8982.5598672.3356172.898inf
1771425384.668384.66834.9698172.9642.4938971.7271172.964inf
1780000003821384.904388.90434.9913173.072.4954271.7711174.868inf
1790000000067385.164391.16435.0149173.1872.5315772.1485175.885inf
1800000000477385.189395.18935.0172173.1982.4972771.8243177.695inf
1810000003739385.58387.5835.0527173.3742.5329172.2132174.273inf
1828248385.74389.7435.0673173.4462.5008571.9271175.245inf
1830000001707386.401394.40135.1274173.7432.555572.53177.34inf
1840000000536386.682390.68235.1529173.8692.5069572.1027175.668inf
1850000000507387.26395.2635.2055174.1292.5611872.6912177.727inf
1860000005814387.301391.30135.2092174.1482.5109672.2181175.946inf
1870000005775387.521389.52135.2292174.2462.5456672.5766175.146inf
1880000003871387.785389.78535.2532174.3652.514172.3083175.265inf
1898245387.913391.91335.2648174.4232.5149372.3322176.221inf
1908245388.123392.12335.2839174.5172.5162972.3714176.316inf
1910000000477388.289398.28935.299174.5922.5173772.4022179.088inf
1928248388.357392.35735.3052174.6222.5178172.415176.421inf
1938245388.435392.43535.3123174.6572.5183172.4295176.456inf
1940000001664388.657392.65735.3325174.7572.4872572.1579176.556inf
1951428388.842394.84235.3493174.8412.6245873.4856177.538inf
1960000001734388.911388.91135.3556174.8722.6612673.8351174.872inf
1978245389.074393.07435.3704174.9452.5224672.5487176.743inf
1980000001734389.933389.93335.4485175.3312.6682574.0291175.331inf
1990000003811389.994399.99435.454175.3592.3900571.3687179.855inf
2000000001411390.811394.81135.5283175.7262.5337272.8726177.524inf

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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