Protein sequence
Chain A:
SKISEAVKRARAAFSSSGRTRPLQFRIQQLEALLQRRLIQEQEQELVGALAADLHKNEWNAXXEEVVXVLEEIEXMIQKLPEWAADEPVEKTPQTQQDELXIHSEPLGVVLVIGTWNXPFNLTTIQPMMVGAIAAGNAVVLKPSELSSENMASLLATIIPQQXLDKDLXPVINGGVPETTELLKERFDHILXTGSTGVGKIIMTAAAKHLTPVTLELGGKSPCXVDKNCDLDVACRRIAWGKFMNSGQTCVAPDXILCDPSIQNQIVEKLKKSLKEFXGEDAKKSRDXGRIISARHFQRVMGLIEGQKVAXGGTGDAATRXIAPTILTDVDPQSPVMQEEIFGPVLPIVCVRSLEEAIQFINQREKPLALXMFSSSNDKVIKKMIAETSSGGVAANDVIVVHITLHSLPFGGVGNSGMGSXHGKKSFETFSSHRRSCLVRPLMNDEGLKVRXPPSPA

Chain B:
SKISSEAVKRARAAFSSGRTRRPLQFRIQQLEALQRLIQEQEQELVGALAADLHKNEWNAXXEEVVXVLEEIEXMIQKLPEWAADEPVEKTPQTQQDELXIHSEPLGVVLVIGTWNXPFNLTIQPMVGAIAAGNAVVLKPSELSENMASSLLATIIPQXLDKDLXPVINGGVPETTELLKERFDHILXTGSTGVGKIIMTAAAKHLTPVTLELGGKSPCXVDKNCDLDVACRRIAWGKFMNSGQTCVAPDXILCDPSIQNQIVEKLKKSLKEFXGEDAKKSRDXGRIISARHFQRVMGLIEGQKVAXGGTGDAATRXIAPTILTDVDPQSPVMQEEIFGPVLPIVCVRSLEEAIQFINQREKPLALXMFSSNDKVIKKMMIAETSSGGVAANDVIVHITLHHSLPFGGVGNSGMGSXHGKKSFETFSHRRSCLVRPLMNDEGLKVRXPPSPAKMTQH

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
16331142.723144.72335.680789.90982.4556636.845691.169735.6807
20000002045285.797287.79740.8282149.4032.9428462.1767150.44840.8282
30000002045285.823287.82340.8319149.4162.9431162.1823150.46240.8319
449389.486391.48643.2763187.2463.2418378.9329188.20743.2763
50000001361390.738400.73843.4153187.8472.9575876.7189192.65543.4153
62711394.092406.09243.7881189.463.0272477.7585195.22943.7881
70000001361394.291404.29143.8101189.5552.9844777.4165194.36343.8101
80000004131440.841444.84144.0841204.623.0797584.2739206.47744.0841
92715441.942451.94244.1942205.1323.1518285.0677209.77344.1942
105720443.415445.41544.3415205.8153.2074885.7553206.74344.3415
110000000629489.611495.61144.5101220.1513.3047492.5294222.84944.5101
120000000629490.377496.37744.5797220.4953.3099192.6741223.19344.5797
136340494.581510.58144.962222.3863.1256391.4404229.5844.962
140000002216535.753549.75344.6461234.0123.0417495.5764240.12744.6461
150000003664535.801543.80144.6501234.0333.1865697.0755237.52744.6501
160000002216535.925549.92544.6605234.0873.0427295.6071240.20244.6605
170000003664537.411545.41144.7843234.7363.1961497.3673238.2344.7843
180000000620538.485554.48544.8738235.2053.0913396.4194242.19444.8738
198534538.765554.76544.8971235.3273.0229795.7364242.31644.8971
200000000620539.346555.34644.9455235.5813.0962796.5735242.5744.9455
211828593.46593.4645.6508252.3933.25548104.664252.39345.6508
228530593.652613.65245.6655252.4743.25578104.69260.9845.6655
230000003746644.056666.05646.004267.2283.24658110.431276.35646.004
240000003634685.909705.90945.7273278.1233.17154114.271286.23245.7273
250000003634686.307706.30745.7538278.2843.17338114.337286.39345.7538
260000004785690.134692.13446.009279.8363.411117.557280.64746.009
271869692.373692.37346.1582280.7433.3883117.549280.74346.1582
288338692.724692.72446.1816280.8863.39002117.609280.88646.1816
292498693.121695.12146.2081281.0473.39267117.685281.85846.2081
306693694.826718.82646.3217281.7383.27122116.454291.4746.3217
310000002003734.908736.90845.9317291.6483.33531121.675292.44245.9317
320000000452737.74739.7446.1087292.7723.34816122.144293.56646.1087
330000000452739.768741.76846.2355293.5773.35737122.479294.37146.2355
340000002003740.001742.00146.2501293.673.35842122.518294.46346.2501
350000001115745.239771.23946.5774295.7483.29123122.269306.06646.5774
360000003312785.031789.03146.1783305.3073.2935126.613306.86346.1783
370000001996786.785790.78546.2815305.993.30086126.896307.54546.2815
380000003478789.104793.10446.4179306.8913.31058127.269308.44746.4179
390000006964789.546795.54646.4439307.0633.31244127.341309.39746.4439
400000003478789.649793.64946.45307.1033.31287127.357308.65946.45
410000006964790.6796.646.5059307.4733.31686127.511309.80646.5059
420000003312791.987795.98746.5874308.0123.32268127.734309.56846.5874
430000001996792.886796.88646.6403308.3623.32645127.879309.91846.6403
440000000806793.04799.0446.6494308.4223.3271127.904310.75646.6494
450000000806793.641799.64146.6848308.6563.32962128.001310.98946.6848
460000002917796.172824.17246.8337309.643.31107128.035320.5346.8337
476610839.784861.78446.6546320.4373.43664134.325328.83246.6546
480000003425844.777868.77746.932322.3433.42878134.754331.546.932
493821845.141875.14146.9523322.4823.29598133.029333.92946.9523
500000003425845.326869.32646.9626322.5523.43102134.842331.7146.9626
510000000141887.553907.55346.7133332.6163.43552139.356340.11146.7133
520000001912888.067910.06746.7403332.8083.41089139.076341.05346.7403
530000002605888.831900.83146.7806333.0953.46866139.937337.59246.7806
540000002605889.548901.54846.8183333.3643.47146140.05337.86146.8183
550000000804890.663916.66346.877333.7813.39458139.125343.52546.877
560000001912892.337914.33746.9651334.4093.42729139.745342.65346.9651
570000000141892.585912.58546.9781334.5023.455140.147341.99746.9781
580000000804892.842918.84246.9917334.5983.40289139.465344.34246.9917
595698895.378925.37847.1252335.5483.3108138.457346.79147.1252
606611933.019961.01946.651343.7273.35163142.893354.04246.651
610000000644933.17961.1746.6585343.7833.35217142.917354.09846.6585
620000001853933.179959.17946.6589343.7863.14392139.894353.36446.6589
630000000644933.841961.84146.6921344.033.35458143.019354.34546.6921
640000001853934.089960.08946.7045344.1213.14699140.031353.746.7045
650000004797938.539962.53946.927345.7613.39605144.088354.60246.927
660000004797939.22963.2246.961346.0123.39851144.192354.85346.961
670000001927940.206964.20647.0103346.3753.40208144.343355.21747.0103
680000001927941.34965.3447.067346.7923.40618144.517355.63447.067
690000001207943.091947.09147.1545347.4383.46251145.49348.91147.1545
700000001207943.331947.33147.1665347.5263.46339145.52734947.1665
710000001456944.85978.8547.2425348.0863.34418143.992360.61147.2425
722948946.287978.28747.3144348.6153.32652143.884360.40447.3144
730000003765997.2251033.2347.4869361.4543.36262149.539374.50347.4869
7400000025671037.121049.1247.1419370.1313.43157154.543374.41447.1419
7500000022421047.691085.6947.6222373.9023.37325154.705387.46447.6222
7600000042521097.261137.2647.7071385.8353.36021159.342399.947.7071
7700000013991243.871263.8747.8413419.8743.33974172.884426.62547.8413
7800000013991244.061264.0647.8484419.9353.34024172.91426.68747.8484
7900000007411337.191361.1947.7567440.3583.32313181.125448.26247.7567
8000000009721337.311361.3147.7609440.3983.32343181.141448.30147.7609
8100000007411338.411362.4147.8005440.7633.32618181.291448.66647.8005
8200000009721338.421362.4247.8007440.7643.32619181.291448.66847.8007
8322591342.391378.3947.9423442.073.43722183.648453.92547.9423
8424711354.21386.248.3642445.963.46747185.265456.49848.3642
8500000034301443.921453.9248.1307464.6963.48157193.622467.91548.1307
8600000034301445.371455.3748.179465.1633.48507193.816468.38148.179
8779331453.981465.9848.4661467.9353.52333195.295471.79748.4661
8800000002971594.951608.9548.3317497.253.46189206.507501.61448.3317
8900000002971595.721609.7248.3551497.4913.46356206.607501.85548.3551
9066081607.271613.2748.7051501.0923.48863208.103502.96248.7051
9100000030011643.991659.9948.3525507.4643.44857210.448512.40348.3525
9200000030011644.21660.248.3587507.5293.44901210.475512.46748.3587
9300000004161644.651660.6548.372507.6683.44995210.533512.60748.372
9400000004161645.651661.6548.4015507.9773.45206210.661512.91648.4015
9566091658.441666.4448.7776511.9253.47888212.298514.39448.7776
9600000002801886.961906.9648.3836556.4273.40177229.655562.32448.3836
9700000002801888.631908.6348.4265556.923.40479229.859562.81848.4265
9819301997.662023.6648.7233579.333.46316239.978586.8748.7233
9900000015092092.312126.3148.6585597.2243.42716246.64606.92948.6585
10000000015092097.32131.348.7744598.6473.43532247.227608.35248.7744
10100000024712144.22180.248.7319607.3633.42246250.586617.5648.7319
10200000012842145.452163.4548.7603607.7173.44454251.221612.81648.7603
10300000024712145.492181.4948.7612607.7283.42451250.736617.92548.7612
10400000009682146217048.7726607.8713.4566251.557614.66948.7726
10500000034582146.192182.1948.777607.9253.42562250.818618.12248.777
10600000009682147.172171.1748.7994608.2053.4585251.695615.00348.7994
10700000032042148.362174.3648.8264608.5413.44921251.562615.90648.8264
10800000034582148.652184.6548.8329608.6223.42955251.105618.81948.8329
10900000002922148.822174.8248.8368608.673.44994251.615616.03548.8368
11000000012842148.992166.9948.8406608.7183.45022251.635613.81748.8406
11100000032042149.112175.1148.8434608.7523.45041251.649616.11748.8434
11200000002922149.842175.8448.86608.9593.45158251.735616.32448.86
11300000012052153.732179.7348.9484610.0623.45783252.191617.42648.9484
11400000029852154.892180.8948.9749610.3913.4597252.327617.75648.9749
11500000012052156.372182.3749.0083610.8083.46206252.499618.17349.0083
11600000029852157.092183.0949.0249611.0153.46323252.584618.37949.0249
11700000027962196.122224.1248.8026617.4253.43758254.989625.29748.8026
11800000027962197.232225.2348.8273617.7393.43932255.118625.61148.8273
11900000036002197.522225.5248.8339617.8213.43978255.152625.69348.8339
12074852197.72225.748.8377617.873.44005255.172625.74248.8377
12100000030192197.852225.8548.841617.9123.44028255.19625.78448.841
12200000036002200.362228.3648.8968618.6183.44422255.481626.4948.8968
12300000030192201.572229.5748.9237618.9583.44611255.622626.8348.9237
12400000043462217.312245.3149.2736623.3843.47075257.45631.25649.2736
12500000043462217.782245.7849.2841623.5173.47149257.504631.38949.2841
12600000017642245.492271.4948.8149626.6973.43957258.846633.95348.8149
12700000017642247.812273.8148.8655627.3473.44313259.114634.60348.8655
12800000014142255.762285.7649.0384629.5663.44467259.764637.93949.0384
12900000014142257.282287.2849.0712629.9883.44698259.938638.3649.0712
13000000034942263.542295.5449.2074631.7353.45654260.659640.66649.2074
13100000034942264.832296.8349.2354632.0963.45852260.808641.02749.2354
13200000025362297.442323.4448.8817636.6173.44513262.965643.82248.8817
13300000025362297.652323.6548.8861636.6743.44544262.989643.87948.8861
13400000020712305.962335.9649.0629638.9773.45768263.934647.2949.0629
13500000033032306.952338.9549.0841639.2523.43882263.529648.1249.0841
13600000020712307.452337.4549.0946639.393.45992264.105647.70349.0946
13700000033032308.032340.0349.107639.5523.44043263.652648.41949.107
13800000032532586.652620.6548.8046688.6183.43533284.324697.66948.8046
13900000032532588.512622.5148.8397689.1133.4378284.529698.16448.8397
14000000021992595.52629.548.9716690.9743.43788285.043700.02648.9716
14100000015312596.832630.8348.9968691.3293.43965285.19700.38148.9968
14200000021992598.452632.4549.0274691.7613.4418285.368700.81349.0274
14300000015312598.642632.6449.031691.8113.44205285.388700.86349.031
14400000041742663.982699.9849.333704.8013.45536290.526714.32549.333
14500000014952664.982700.9849.3515705.0663.45666290.635714.5949.3515
14600000014952667.982703.9849.4071705.863.46055290.963715.38449.4071
14700000041742669.132705.1349.4284706.1643.46204291.088715.68849.4284
14800000027132712.392750.3949.3162713.2323.45529294.033723.22549.3162
14900000027132713.132751.1349.3296713.4273.45624294.113723.4249.3296
15000000011972716.982752.9849.3996714.4393.46113294.53723.90549.3996
15100000022142717.742753.7449.4134714.6393.4621294.613724.10549.4134
15200000040982717.922755.9249.4166714.6863.46233294.632724.67849.4166
15300000006122718.972754.9749.4358714.9623.46367294.746724.42849.4358
15400000026152719.192757.1949.4399715.0213.46396294.771725.01349.4399
15500000022142719.22755.249.44715.0233.46397294.771724.48949.44
15600000026152720.172758.1749.4577715.2793.46521294.877725.27249.4577
15700000011972720.342756.3449.4608715.3243.46542294.895724.7949.4608
15800000040982720.742758.7449.4681715.4293.46593294.939725.42249.4681
15900000006122720.862756.8649.4702715.463.46608294.952724.92749.4702
16000000011412721.552759.5549.4827715.6413.46696295.026725.63349.4827
16100000011412724.222762.2249.5313716.3433.47036295.316726.33649.5313
16200000012192743.572783.5748.9924717.1123.4252295.42727.56748.9924
16300000012192744.582784.5849.0104717.3763.42646295.528727.83149.0104
16400000006642750.562782.5649.1171718.9373.43392296.172727.30249.1171
16500000041612750.962782.9649.1243719.0443.43443296.216727.40849.1243
16600000043502751.972783.9749.1422719.3063.43568296.324727.6749.1422
16700000006642752.162784.1649.1456719.3563.43592296.344727.7249.1456
16800000041612752.942784.9449.1596719.5593.43689296.428727.92349.1596
16900000043502753.442785.4449.1686719.6913.43752296.482728.05549.1686
17000000041692758.352798.3549.2563720.9753.44365297.011731.4349.2563
17100000029132759.332799.3349.2737721.233.44487297.116731.68549.2737
17200000041692760.022800.0249.2861721.4123.44574297.191731.86749.2861
17300000029132760.212800.2149.2896721.4623.44598297.212731.91749.2896
17400000041692760.52800.549.2947721.5373.44634297.243731.99249.2947
17500000016482804.862846.8649.2081728.823.43314300.035739.73349.2081
17600000016482805.882847.8849.226729.0853.43439300.144739.99849.226
17700000022602861.322907.3249.3331739.1913.42668303.857751.07549.3331
17800000022602862.612908.6149.3553739.5253.42823303.994751.40849.3553
17900000028373104.913148.9149.2843780.3133.43812321.223791.37149.2843
18000000028373105.693149.6949.2967780.513.43899321.304791.56749.2967
18100000041733163.023211.0249.4221790.7543.4489325.558802.75449.4221
18200000033873163.123209.1249.4237790.7793.449325.568802.27949.4237
18300000033873166.433212.4349.4755791.6093.45262325.909803.10949.4755
18400000012023169.793215.7949.528792.4483.45628326.255803.94849.528
18500000012023170.313216.3149.5361792.5783.45685326.308804.07849.5361
18663983198.723246.7249.2111795.5583.42802327.34807.49649.2111
18700000026133209.483257.4849.3766798.2343.43955328.441810.17249.3766
18800000026133213.363261.3649.4364799.23.44371328.838811.13849.4364
18900000012783215.543263.5449.4699799.7423.44605329.061811.6849.4699
19000000012783216.443264.4449.4838799.9663.44702329.153811.90449.4838
19100000015673252.213298.2149.276804.7563.46338332.113816.13949.276
19200000015673253.663299.6649.2979805.1153.46492332.261816.49849.2979
19300000033713257.623305.6249.3578806.0933.43944331.713817.97149.3578
19400000033713259.753307.7549.3902806.6213.44169331.93818.49949.3902
19500000025103260.853310.8549.4068806.8923.44285332.042819.26549.4068
19600000006193260.863310.8649.407806.8963.44286332.043819.26849.407
19700000025103261.813311.8149.4213807.133.44386332.14819.50249.4213
19800000008203262.433312.4349.4308807.2853.44452332.203819.65749.4308
19900000006193263.63313.649.4485807.5753.44576332.323819.94749.4485
20000000008203264.013314.0149.4546807.6743.44619332.364820.04749.4546

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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