Protein sequence
Chain A:
EEETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNXRKNVAXHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHPGVSNQFLINTNSELALMXNDESVLEHHHFDQCLMILNSPGNQILSGLSIEEXKTTLKIIKQAILATDLALXIKRRGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGDRERKELNIEPTDLMNREKKNKIPSMQVGFIDAICLQLXEALTHVSEDCFPLLDGCRKNRQKWQALAE

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
1350829.226931.22697.3067218.41180.5035997.548919.671714.6134
2704835.318337.31838.8295722.24910.6081189.1200223.509117.6591
3704438.611442.61149.6528424.32360.6425169.8576126.843519.3057
4547279.560381.560315.912146.52711.0740118.943847.696839.7802
5568983.873585.873516.774749.04951.1639120.155350.219127.9578
6102785.399289.399217.079849.94171.1843920.517952.2809inf
7643388.196394.196317.639351.57751.1899120.996155.086329.3988
8253692.483192.483118.496654.08451.4900323.358254.084592.4831
9547996.9704100.9719.394156.70861.0998921.787659.047848.4852
105479100.587104.58720.117458.82371.1409122.600261.162933.529
112284129.168133.16825.833775.53811.4323428.80477.877364.5842
122913129.436133.43621.572771.23151.4691329.088773.432832.3591
136521129.704135.70421.617471.37911.4405828.938974.68143.2348
145511129.799133.79921.633271.43141.5070229.391573.632625.9599
150000001644132.31138.3122.051772.8131.5017529.734576.114966.155
164355132.786136.78622.13173.07491.5071529.841575.276244.262
176704138.736144.73623.122676.34921.6107731.41579.651169.3678
184559139.953143.95323.325577.01911.624931.690679.2204139.953
196706165.657173.65727.609591.16471.8793537.222895.567355.2191
202938179.198183.19829.866498.61651.7196538.0805100.81859.7327
210000002683180.35182.3525.764394.27961.9164239.649895.325130.0584
222954180.875186.87525.839394.55381.7710338.695597.690445.2187
23365182.077192.07726.01195.18221.7656538.8274100.4191.0385
244560182.504188.50426.07295.40551.7869839.044198.542191.2521
250000000640183.683191.68326.240596.02191.7977839.2909100.20445.9208
265721185.911189.91126.558797.18651.8562140.032599.277537.1822
275581185.971185.97126.567397.21771.8949540.317797.217761.9903
286705191.856199.85627.4079100.2941.8785441.0447104.47663.9519
290000002496192.389200.38927.4841100.5731.9208941.4274104.75596.1944
300000002496195.939203.93927.9912102.4281.9563342.1918106.61165.3129
310000003410198.538208.53828.3626103.7871.9431742.4684109.01566.1793
32319199.733207.73328.5332104.4121.7489741.168108.59466.5775
330000003410201.541211.54128.7916105.3571.9725743.1108110.585100.771
34319203.404211.40429.0577106.3311.7811241.9247110.51340.6807
353786214.753222.75330.6789112.2642.1432846.2365116.44671.5842
360000000949230.031232.03128.7538115.0152.1272748.2834116.015115.015
375579234.522234.52229.3153117.2612.0908548.6292117.26178.1741
387963234.979244.97929.3724117.491.9898747.8955122.49234.979
396632240.894240.89430.1118120.4472.1484649.9567120.44740.149
400000002322242.425252.42530.3031121.2132.0870649.6856126.21380.8083
410000003172249.231259.23131.1539124.6162.1827551.3732129.616124.616
420000005613254.851264.85131.8563127.4252.1932452.2259132.42536.4072
430000003172259.266269.26632.4082129.6332.2706453.4416134.633259.266
440000003172261.266271.26632.6583130.6332.2881653.8539135.63337.3238
456443264.06274.0633.0075132.032.3117754.4231137.0352.812
46181273.087273.08727.3087126.7562.0207753.2156126.756136.543
470000004936275.676277.67630.6307132.5312.1675454.8178133.49339.3823
480000000530276.392284.39227.6392128.291.9999153.4589132.00355.2783
49181278.088278.08827.8088129.0772.0577754.1901129.077139.044
500000002176279.063279.06327.9063129.532.048554.235129.5355.8126
510000006835279.11279.1127.911129.5512.0488554.2442129.55155.822
520000006835279.125279.12527.9125129.5582.0489554.247129.55869.7812
530000002176279.2279.227.92129.5932.0495154.2617129.59339.8857
543580281.742285.74231.3046135.4472.2696656.479137.37140.871
55181281.805281.80528.1805130.8022.0852854.9145130.80246.9674
560000001677281.813281.81328.1813130.8062.0686954.7696130.80640.259
570000003589282.114282.11428.2114130.9452.0708954.8279130.94547.0189
580000001677282.343282.34328.2343131.0522.0725854.8725131.05256.4686
590000003589282.344282.34428.2344131.0522.0725854.8727131.05270.586
603580284.201288.20131.5778136.6292.2894756.972138.552142.1
610000000671284.808288.80831.6453136.9212.3322457.4062138.844142.404
626449286.366298.36631.8185137.6712.2336156.7915143.4447.7277
630000000126287.742299.74231.9713138.3322.2095956.7682144.10195.9138
643580289.129293.12932.1255138.9992.3291757.96140.922289.129
656913290.067294.06732.2297139.452.2458357.3841141.373290.067
663980290.418294.41832.2687139.6192.3781858.537141.542145.209
670000003750303.786315.78633.754146.0452.3694860.2462151.81443.398
68297309.831319.83134.4257148.9512.3796661.1301153.759309.831
69297310.523320.52334.5025149.2842.3849761.2665154.09151.7538
700000003750310.948322.94834.5498149.4882.4253461.6665155.25744.4211
715576312.243312.24334.6937150.1112.4735362.2445150.111104.081
72550313.02323.0231.302145.2912.0849958.8955149.93262.6039
736447315.604325.60435.0672151.7272.4616662.59156.53463.1209
746450317.954329.95435.3282152.8562.4799863.0559158.62563.5907
756339318.75330.7535.4167153.2392.4853863.2069159.00863.7501
760000001160319.166333.16635.4629153.4392.450962.968160.1753.1944
778621327.6327.632.76152.0592.4047963.6681152.05954.6
780000004933328.628332.62832.8628152.5362.2951462.8164154.39254.7713
798415328.678330.67832.8678152.5592.4127163.8776153.48754.7797
800000004935328.812332.81232.8812152.6212.2964362.8515154.47865.7624
810000000084329.076329.07632.9076152.7432.4156263.9549152.74347.0108
820000001394329.124329.12432.9124152.7662.3807563.6518152.76654.854
830000002412329.155329.15532.9155152.782.4162163.9702152.7882.2887
841377329.182329.18229.9256148.0152.1914561.9252148.01565.8364
850000004934329.194333.19432.9194152.7982.299162.9246154.655109.731
860000000084329.195329.19532.9195152.7992.416563.9781152.79947.0279
876118329.211333.21129.9282148.0282.1343561.3862149.82654.8684
880000001394329.226329.22632.9226152.8132.3814963.6716152.81365.8452
890000001394329.333329.33332.9333152.8632.3822663.6923152.86365.8667
903981329.954335.95432.9954153.1512.3889363.8317155.936329.954
910000000841330.788334.78833.0788153.5382.4296964.3009155.39582.6971
920000002862331.07331.0733.107153.6692.4302664.3424153.66982.7674
930000002862331.162331.16233.1162153.7122.4309464.3603153.71255.1936
940000002704331.202333.20233.1202153.732.4312364.3681154.65936.8002
957432331.209333.20933.1209153.7342.4312964.3695154.66247.3156
967432331.216333.21633.1216153.7372.4313364.3708154.66555.2026
971191331.437331.43733.1437153.842.4329664.4138153.8447.3482
980000000151331.829337.82933.1829154.0212.402564.1945156.806165.915
996121332.097336.09730.1907149.3262.1815862.1967151.12483.0243
1002525332.224336.22433.2224154.2052.4387464.5667156.061110.741
1010000000719332.737334.73733.2737154.4432.442564.6665155.37155.4562
1020000003108333.154335.15433.3154154.6362.4455664.7474155.56583.2885
103192333.55351.5533.355154.822.192362.48163.17583.3875
1040000006602334.665338.66533.4665155.3382.4225864.739157.194111.555
1050000000655335.366347.36633.5366155.6632.2948363.6692161.23367.0732
1061429338.468344.46833.8468157.1032.5226866.115159.888112.823
1071427340.329344.32934.0329157.9672.5752566.8148159.82456.7216
1083982340.369346.36934.0369157.9852.4643465.8466160.7768.0738
1095685342.766354.76634.2766159.0982.3454665.0741164.66868.5532
1101861344.089346.08934.4089159.7122.5637767.2058160.6486.0223
1111861344.206346.20634.4206159.7662.5646467.2286160.69468.8411
1121861344.225346.22534.4225159.7752.5647967.2324160.70368.845
1131861344.484346.48434.4484159.8952.5667267.283160.82468.8968
1141861344.574346.57434.4574159.9372.5673967.3007160.86686.1436
1150000001843345.252351.25234.5252160.2522.5732467.4401163.03757.542
1160000003517346.535358.53534.6535160.8472.4363766.3864166.417inf
1170000001712347.408351.40834.7408161.2522.6288168.2044163.109115.803
1186138349.006349.00634.9006161.9942.7231269.2219161.99458.1676
1196138349.164349.16434.9164162.0672.7243569.2533162.06769.8327
1206097349.445357.44534.9445162.1982.5651567.9136165.91158.2408
1216097350.462358.46235.0462162.672.5726168.1112166.383350.462
1220000000980351.146355.14635.1146162.9882.657168.9384164.844175.573
1238244351.923353.92335.1923163.3482.5833468.3952164.27770.3846
1246097353.263361.26335.3263163.972.5931868.6557167.68458.8772
1258244353.277355.27735.3277163.9772.5932868.6583164.90570.6554
1260000000685353.615355.61535.3615164.1332.5957668.7239165.06270.7229
1276097353.818361.81835.3818164.2282.5972568.7635167.94158.9697
1288244354.108356.10835.4108164.3622.5993868.8198165.29144.2635
1298250355.672355.67235.5672165.0882.6108669.1239165.08850.8103
1300000005111357.256359.25635.7256165.8242.6224969.4317166.752119.085
1316097357.963365.96335.7963166.1522.6276869.5691169.86551.1376
132296358.873360.87332.6248161.3652.2695166.3648162.26444.8591
1338250360.731360.73136.0731167.4362.6479970.1069167.43651.533
1348250361.15361.1536.115167.6312.6510770.1884167.63172.23
1354903363.433365.43336.3433168.6912.6678370.6321169.61960.5721
1360000000385364.086366.08636.4086168.9942.6726270.759169.92272.8172
1370000000385367.488369.48836.7488170.5732.6975971.4201171.501122.496
1386341368.142384.14236.8142170.8762.5521170.1956178.30392.0355
1398250369.505369.50536.9505171.5092.712471.8122171.50961.5841
1400000001831372.126374.12633.8297167.3252.4125869.3885168.22462.0211
1410000005108376.83376.8334.2573169.442.4754470.5745169.44125.61
1423058377.701379.70134.3365169.8312.4487370.428170.7394.4253
1430000002639377.724379.72434.3386169.8412.4488770.4323170.74194.431
1440000001831378.737380.73734.4307170.2972.4554470.6213171.196189.369
1451174379.109381.10934.4644170.4642.4578570.6905171.36375.8218
1460000002639379.14381.1434.4673170.4782.4580670.6964171.37754.1629
1470000003586379.143379.14334.4676170.482.4906371.0077170.4847.3929
1480000001831379.148381.14834.468170.4822.4581170.6979171.38163.1914
1494347379.181381.18134.471170.4972.4583270.704171.39663.1969
1504348379.186381.18634.4714170.4992.4583570.7049171.39863.1976
1510000000672379.194379.19434.4722170.5022.4909671.0171170.50275.8388
1520000004932379.205385.20534.4732170.5072.3821869.9693173.20594.8013
1530000000672379.215379.21534.4741170.5122.491171.021170.51247.4018
1540000001196379.624387.62434.5113170.6962.4632170.8059174.29375.9249
1552379379.771385.77134.5246170.7622.4961371.1383173.4663.2951
1568800379.826385.82634.5296170.7872.4964971.1486173.48494.9565
1571425380.375380.37534.5795171.0332.4660670.9266171.03342.2639
1580000001562380.383384.38334.5803171.0372.4349570.6281172.836380.383
1590000002608380.518384.51834.5925171.0982.5332171.5825172.89663.4197
1601175380.959382.95934.6326171.2962.4698471.0354172.19563.4931
1610000001707380.99388.9934.6355171.312.5197171.5142174.90776.198
1622379381.063387.06334.6421171.3432.5046271.3802174.0442.3403
1630000003447381.174385.17434.6522171.3932.4712471.0756173.19163.529
1640000001707381.762389.76234.7056171.6572.5248171.6591175.254381.762
1650000004931381.884387.88434.7167171.7122.3990170.4635174.4195.4709
1660000000507382.03390.0334.73171.7772.5265871.7094175.37547.7537
1675840382.076388.07634.7342171.7982.5112871.5701174.49654.5823
1680000000477382.129392.12934.739171.8222.4774371.2536176.31876.4257
1698248382.281386.28134.7529171.8912.4784271.2821173.68995.5704
1700000003821382.417386.41734.7652171.9522.479371.3074173.7554.631
1718248382.422386.42234.7656171.9542.4793371.3082173.75295.6054
1722495382.517386.51734.7743171.9972.5134971.6462173.79554.6454
173379382.569392.56934.779172.022.3884370.4441176.51754.6528
1740000005775382.729384.72934.7935172.0922.5141871.6792172.99163.7881
1750000002746382.91384.9134.81172.1732.5491372.0326173.073127.637
1760000002608383.41387.4134.8554172.3982.5524672.1265174.19795.8525
1770000001196383.568391.56834.8698172.4692.488871.5415176.06647.946
1780000000158383.882389.88234.8984172.612.5563272.2221175.30895.9705
1798248383.998387.99834.9089172.6632.4895571.6022174.461383.998
1806918384.12384.1234.92172.7172.5571972.2601172.71742.68
1810000000507384.251392.25134.9319172.7762.5412772.1263176.37354.8929
1820000000067384.582390.58234.962172.9252.5277572.0394175.623192.291
1830000000477385.02395.0235.0019173.1222.4961871.7928177.61977.0041
1848248385.074389.07435.0067173.1462.4965271.8027174.945128.358
1858248385.117389.11735.0106173.1652.496871.8107174.96464.1861
1860000003871385.776387.77635.0706173.4622.5010871.9338174.361128.592
1870000005814385.872389.87235.0793173.5052.501771.9516175.304192.936
1888248386.022390.02235.0929173.5722.5026771.9795175.37196.5054
1890000001411386.86390.8635.1691173.9492.5081172.1359175.74896.715
1900000000536387.019391.01935.1835174.0212.5091372.1654175.819129.006
1918245387.751391.75135.2501174.352.5138872.302176.14964.6251
1920000001734388.45388.4535.3137174.6642.6581173.7476174.66477.69
1931428388.539394.53935.3217174.7042.6225473.4283177.40297.1348
1947440389.035393.03532.4196169.9272.3987971.3383171.674194.517
1950000003739389.059391.05935.369174.9382.5557772.8647175.83743.2288
1960000003811389.326399.32635.3933175.0582.3859671.2465179.555194.663
1970000000477389.416399.41635.4015175.0992.5246872.6124179.595194.708
1980000001411389.772393.77235.4338175.2592.5269972.6789177.05797.4431
1990000001664389.804393.80435.4367175.2732.4945872.3708177.072129.935
2004008391.423397.42335.5839176.0012.64273.9734178.69965.2372

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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