Protein sequence
Chain 4:
X

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
  Con.2CCT.A 1263.621275.6250.5449432.1533.44473176.521436.257inf
15543330.013334.01347.1447172.5172.7380166.8086174.608inf
2000000451043043647.7778206.7223.4097885.7474209.607inf
34121430.714436.71447.8571207.0663.4154485.8898209.95inf
44164430.788436.78847.8653207.1013.2851584.7931209.986inf
58076481.584495.58448.1584223.5313.2086890.6198230.03inf
62876481.597495.59748.1597223.5383.229990.8208230.036inf
7000000119653053848.1818238.3113.4389298.8533241.909inf
8872558058248.3333253.3383.5772106.365254.212inf
90000001184580.015588.01548.3346253.3453.53336105.931256.839inf
108410580.051590.05148.3376253.3613.36812104.257257.728inf
112169580.077594.07748.3398253.3723.36827104.262259.487inf
122633580.258602.25848.3548253.4513.18522102.359263.06inf
130000007402596.02604.0249.6683260.3363.63086108.854263.83inf
140000000851630.004640.00448.4619267.9353.49703111.548272.188inf
151066630.005640.00548.4619267.9353.49704111.548272.188inf
161594630.011638.01148.4624267.9383.53582111.96271.34inf
172961630.078646.07848.4675267.9663.3476109.945274.771inf
182961630.129646.12948.4714267.9883.34787109.953274.792inf
196325630.232650.23248.4794268.0323.34693109.955276.538inf
200000000222631.054641.05448.5426268.3813.50204111.725272.634inf
218409730.745746.74548.7163296.3033.41132122.129302.79inf
222875731.749747.74948.7833296.713.41601122.297303.197inf
231067737.952747.95249.1968299.2253.54434124.508303.28inf
24296478078048.75309.5433.57264129.537309.543inf
25471078078048.75309.5433.50852128.757309.543inf
260000001036780.005790.00548.7503309.5453.47831128.387313.514inf
272634780.84786.8448.8025309.8773.45165128.15312.258inf
286911782.048790.04848.878310.3563.6848131.107313.531inf
29148888088048.8889335.7833.51424139.615335.783inf
30374093093248.9474348.5233.54564145.285349.273inf
31807793093248.9474348.5233.5186144.914349.273inf
323283981.881989.88149.0941361.7283.6335151.873364.675inf
3300000001911030.721042.7249.0819373.5953.551155.672377.944inf
3400000055771030.721042.7249.0818373.5943.55099155.672377.944inf
3546531033.61043.649.2188374.6373.61107156.836378.262inf
3646531033.61043.649.2188374.6373.61107156.836378.262inf
3741221080108249.0909385.4343.66983162.367386.147inf
3828691080.061082.0649.0939385.4573.6324161.82386.17inf
3900000025671083.581095.5849.2538386.7133.5853161.467390.995inf
4000000025671083.581095.5849.2538386.7133.5853161.467390.995inf
4144551130.081154.0849.1337397.3733.30146161.55405.812inf
4247091130.921150.9249.1704397.673.40331163.276404.702inf
4387611130.971158.9749.1726397.6873.57375165.962407.533inf
4400000018651180.061200.0649.1693409.1053.40738168.039416.038inf
4529631180.111208.1149.1713409.1223.3683167.399418.829inf
4629621180.131208.1349.1719409.1273.36834167.401418.834inf
4729621180.131208.1349.172409.1283.36835167.401418.835inf
4829631180.211208.2149.1753409.1553.36858167.412418.862inf
497341181.591201.5949.233409.6353.41179168.257416.569inf
5000000015171182.231204.2349.2594409.8553.45341168.998417.482inf
5164851182.291194.2949.2621409.8773.57964171.039414.037inf
5220561186.021204.0249.4176411.1713.63391172.261417.411inf
5300000005211230.521252.5249.2207420.8313.47305173.898428.355inf
5400000005491230.531252.5349.2211420.8353.47309173.9428.358inf
5500000005751230.541252.5449.2214420.8373.47311173.901428.361inf
5620110407171758f_ddd1230.541252.5449.2215420.8383.47312173.901428.362inf
5720110407171758f_ddd1230.541252.5449.2217420.843.47313173.902428.363inf
5800000021631230.641252.6449.2255420.8723.47339173.915428.396inf
5927791230.811242.8149.2325420.9323.61521176.268425.036inf
6000000004251246.491268.4949.8597426.2953.51815176.156433.818inf
6100000020131280.071302.0749.2336432.0933.41959177.616439.519inf
6280141280.11286.149.2346432.1023.61164180.883434.127inf
6332821280.141302.1449.2362432.1163.41977177.625439.542inf
6455421280.541302.5449.2517432.2513.47662178.641439.678inf
6500000045071281.851299.8549.3021432.6943.57684180.465438.77inf
6600000030691283.471295.4749.3641433.2383.58134180.692437.288inf
6727781283.51295.549.3654433.2493.58143180.696437.3inf
6800000023891283.521295.5249.3661433.2563.58149180.699437.306inf
6900000023891283.531295.5349.3666433.263.58153180.701437.311inf
7000000009011283.541295.5449.367433.2643.58155180.702437.314inf
7124841285.091309.0949.4264433.7853.45117178.626441.886inf
7200000000571330.081352.0849.2623443.3613.42486182.306450.694inf
7300000000571330.081352.0849.2624443.3623.42486182.306450.695inf
742521330.151350.1549.2648443.3833.40734182450.05inf
7518451332.541352.5449.3534444.1813.54031184.559450.848inf
7664811332.681352.6849.3584444.2263.54066184.577450.892inf
7700000045031334.161360.1649.4134444.723.54461184.783453.387inf
782521334.861354.8649.4393444.9543.41941182.645451.62inf
792521334.881354.8849.4401444.9613.41946182.648451.627inf
8084081381.591405.5949.3424454.983.52094188.714462.883inf
8169091382.151394.1549.3625455.1653.57673189.757459.117inf
8200000045051384.21412.249.4358455.8413.5276189.071465.062inf
8352591384.581398.5849.4493455.9663.56482189.769460.576inf
8400000008421433.341485.3449.4255466.5343.50647193.133483.459inf
8552611445.811467.8149.8556470.5943.61082196.16477.755inf
8618461480148249.3333476.3083.59566198.961476.952inf
8777581480.441494.4449.348476.453.57198.526480.956inf
8844561480.721500.7249.3573476.543.50604197.358482.976inf
8977571480.841494.8449.3614476.5793.57096198.579481.085inf
9046541484.141504.1449.4714477.6413.54766198.441484.078inf
9100000045081484.231538.2349.4744477.673.49455197.454495.049inf
9213611530153249.3548487.0473.55279202.605487.684inf
9387231530.331564.3349.3656487.1543.58644203.273497.977inf
9484981530.621588.6249.3748487.2443.48823201.425505.707inf
9584991530.921586.9249.3845487.343.48891201.464505.166inf
9600000045111533.711589.7149.4746488.2283.46443201.236506.055inf
9749441585.131601.1349.5353499.2843.55028207.395504.324inf
9820110408181639f_ddd1630163649.394508.1793.56921211.665510.049inf
9921701630163649.394508.1793.56921211.665510.049inf
10037251730.221756.2249.4349528.9473.49907218.803536.896inf
10187241730.311762.3149.4375528.9753.38957216.503538.758inf
10280101785.781811.7849.605540.8293.51239223.745548.703inf
10332791880.161914.1649.4779559.2423.41535229.408569.356inf
10464831883.661915.6649.5699560.2823.49776231.525569.8inf
10564841883.81915.849.5737560.3263.49803231.543569.844inf
10641631884.191910.1949.5838560.443.51189231.88568.174inf
10741621884.241910.2449.5853560.4563.51199231.886568.19inf
10829601937.571963.5749.6813571.353.51939236.407579.017inf
10929601937.611963.6149.6823571.3623.51946236.412579.029inf
11014871984.932024.9349.6232580.3963.49116239.6592.092inf
11124851999.642021.6449.9911584.6993.63159243.969591.132inf
112372033.262061.2649.5918589.6573.5022243.73597.777inf
113372038.632066.6349.7227591.2133.51144244.373599.333inf
114372038.712066.7149.7247591.2373.51158244.383599.357inf
11580092038.752066.7549.7256591.2473.51165244.388599.368inf
11600000050912135.712167.7149.6677609.6123.49824251.755618.746inf
11700000028422135.762167.7649.6688609.6253.49832251.761618.759inf
11869082382.972418.9749.6453655.7013.49074270.636665.606inf
11920552383.222425.2249.6505655.7693.4911270.664667.326inf
12064822434.232478.2349.6782665.2173.47414274.067677.241inf
12152602487.152525.1549.743675.1173.48985278.443685.432inf
12252602488.832526.8349.7766675.5733.4922278.631685.887inf
12349432584.342624.3449.6989692.3873.47962285.372703.104inf
12480133398.663456.6649.9803832.6673.50764343.461846.877inf

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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