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.2EXL.A 1984.372000.3749.6092580.2333.51426240.082584.911inf
15543330.012334.01247.1446172.5162.7380166.8085174.607inf
2000000451043043647.7778206.7223.4097885.7474209.607inf
34121430.714436.71447.8571207.0663.4154485.8898209.95inf
44164430.788436.78847.8653207.1013.2851584.7931209.986inf
58076481.586495.58648.1586223.5323.2086990.6202230.03inf
62876481.593495.59348.1593223.5363.2298790.8202230.034inf
7000000119653053848.1818238.3113.4389298.8533241.909inf
8872558058248.3333253.3383.5772106.365254.212inf
90000001184580.018588.01848.3348253.3463.53338105.931256.841inf
108410580.055590.05548.3379253.3623.36814104.258257.73inf
112169580.087594.08748.3406253.3763.36833104.264259.491inf
122633580.265602.26548.3554253.4543.18526102.361263.064inf
130000007402596.005604.00549.667260.3293.63077108.851263.823inf
140000000851630.002640.00248.4617267.9343.49702111.548272.187inf
151066630.007640.00748.4621267.9363.49705111.549272.189inf
161594630.021638.02148.4632267.9423.53587111.962271.344inf
172961630.077646.07748.4675267.9663.34759109.944274.77inf
182961630.122646.12248.471267.9853.34783109.952274.79inf
196325630.254650.25448.4811268.0413.34704109.959276.547inf
200000000222631.035641.03548.5411268.3733.50194111.722272.626inf
218409730.743746.74348.7162296.3023.41131122.128302.789inf
222875731.777747.77748.7851296.7213.41613122.301303.209inf
231067738.047748.04749.2031299.2633.54479124.524303.318inf
24296478078048.75309.5433.57264129.537309.543inf
25471078078048.75309.5433.50852128.757309.543inf
260000001036780.02790.0248.7512309.5513.47838128.389313.52inf
272634780.857786.85748.8036309.8833.45173128.152312.265inf
286911782.059790.05948.8787310.363.68486131.109313.535inf
29148888088048.8889335.7833.51424139.615335.783inf
30374093093248.9474348.5233.54564145.285349.273inf
31807793093248.9474348.5233.5186144.914349.273inf
323283981.88989.8849.094361.7283.6335151.873364.675inf
3300000001911030.721042.7249.0819373.5953.551155.672377.944inf
3400000055771030.721042.7249.0818373.5943.55099155.672377.944inf
3546531033.591043.5949.2187374.6363.61106156.836378.261inf
3646531033.61043.649.2189374.6373.61107156.836378.262inf
3741221080108249.0909385.4343.66983162.367386.147inf
3828691080.061082.0649.0939385.4573.6324161.82386.17inf
3900000025671083.581095.5849.2538386.7133.5853161.467390.995inf
4000000025671083.591095.5949.2541386.7153.58532161.468390.997inf
4144551130.081154.0849.1338397.3743.30147161.55405.813inf
4247091130.931150.9349.171397.6743.40335163.278404.707inf
4387611130.981158.9849.1732397.6923.57379165.964407.538inf
4400000018651180.061200.0649.1693409.1053.40738168.039416.039inf
4529621180.131208.1349.1721409.1283.36835167.401418.835inf
4629621180.131208.1349.1721409.1283.36836167.401418.835inf
4729631180.131208.1349.1719409.1273.36834167.401418.834inf
4829631180.191208.1949.1745409.1493.36852167.41418.856inf
497341181.541201.5449.2309409.6173.41164168.249416.551inf
5000000015171182.161204.1649.2568409.8333.45323168.99417.46inf
5164851182.321194.3249.2635409.8893.57974171.044414.049inf
5220561186120449.4165411.1623.63383172.257417.402inf
5300000005751230.531252.5349.2214420.8373.47311173.901428.361inf
5400000005491230.531252.5349.2211420.8353.47309173.9428.359inf
5500000005211230.531252.5349.2211420.8343.47308173.9428.358inf
5620110407171758f_ddd1230.531252.5349.2213420.8363.4731173.9428.36inf
5720110407171758f_ddd1230.561252.5649.2224420.8463.47318173.905428.37inf
5800000021631230.641252.6449.2257420.8743.47341173.916428.397inf
5927791230.841242.8449.2336420.9423.61529176.272425.046inf
6000000004251246.531268.5349.8613426.3083.51826176.162433.832inf
6100000020131280.071302.0749.2335432.0923.41958177.615439.518inf
6280141280.111286.1149.2348432.1043.61165180.883434.129inf
6332821280.141302.1449.2361432.1153.41976177.625439.541inf
6455421280.531302.5349.2512432.2473.47659178.64439.673inf
6500000045071281.861299.8649.3025432.6973.57687180.466438.773inf
6600000030691283.431295.4349.3627433.2263.58124180.687437.277inf
6700000023891283.521295.5249.3663433.2583.5815180.7437.308inf
6800000023891283.521295.5249.3662433.2573.5815180.7437.308inf
6927781283.521295.5249.3662433.2573.5815180.7437.308inf
7000000009011283.551295.5549.3672433.2663.58157180.703437.316inf
7124841285.11309.149.4271433.7913.45122178.628441.892inf
7200000000571330.081352.0849.2623443.3613.42486182.306450.694inf
7300000000571330.081352.0849.2621443.3593.42484182.305450.692inf
742521330.141350.1449.2645443.3813.40732181.999450.047inf
7518451332.61352.649.3556444.23.54046184.567450.867inf
7664811332.671352.6749.358444.2223.54063184.576450.888inf
7700000045031334.081360.0849.4102444.6923.54438184.771453.358inf
782521334.851354.8549.439444.9513.41939182.644451.618inf
792521334.871354.8749.4398444.9583.41944182.647451.625inf
8084081381.591405.5949.3423454.9793.52093188.714462.883inf
8169091382.141394.1449.3621455.1613.5767189.756459.113inf
8200000045051384.281412.2849.4386455.8673.5278189.082465.088inf
8352591384.631398.6349.451455.9813.56493189.775460.592inf
8400000008421433.581485.5849.4338466.6123.50706193.165483.537inf
8552611446.571468.5749.8818470.8413.61271196.263478.001inf
8618461480148249.3333476.3083.59566198.961476.952inf
8777581480.371494.3749.3455476.4263.56982198.516480.932inf
8844561480.721500.7249.3573476.543.50604197.358482.976inf
8977571480.791494.7949.3598476.5633.57084198.573481.069inf
9000000045081484.061538.0649.4686477.6143.49414197.431494.993inf
9146541484.111504.1149.4702477.633.54758198.436484.066inf
9213611530153249.3548487.0473.55279202.605487.684inf
9387231530.451564.4549.3694487.1913.58672203.288498.014inf
9484981530.621588.6249.3749487.2453.48823201.425505.708inf
9584991531.061587.0649.389487.3843.48923201.483505.211inf
9600000045111533.921589.9249.4812488.2943.4649201.263506.12inf
9749441585.381601.3849.5432499.3643.55085207.428504.404inf
9820110408181639f_ddd1630163649.394508.1793.56921211.665510.05inf
9921701630163649.394508.1793.56921211.665510.049inf
10037251730.241756.2449.4354528.9533.49911218.805536.902inf
10187241730.351762.3549.4386528.9873.38964216.508538.77inf
10280101785.821811.8249.6062540.8433.51248223.75548.717inf
10332791880.091914.0949.4761559.2223.41523229.4569.335inf
10464831883.651915.6549.5697560.283.49774231.524569.798inf
10564841883.781915.7849.5731560.3193.49799231.54569.837inf
10641621884.271910.2749.5861560.4653.51205231.89568.199inf
10741631884.411910.4149.5898560.5073.51231231.907568.24inf
10829601937.581963.5849.6816571.3543.51941236.409579.021inf
10929601937.591963.5949.6818571.3563.51942236.409579.023inf
11014871985.322025.3249.633580.5123.49185239.647592.208inf
11124851999.822021.8249.9955584.7513.63192243.99591.184inf
112372033.032061.0349.5862589.593.5018243.703597.71inf
113372038.692066.6949.724591.2293.51154244.38599.349inf
114372038.812066.8149.7271591.2653.51175244.395599.385inf
11580092038.952066.9549.7305591.3063.512244.412599.426inf
11600000028422135.712167.7149.6676609.613.49824251.755618.744inf
11700000050912135.82167.849.6697609.6363.49838251.765618.77inf
11869082383.062419.0649.647655.7233.49086270.645665.629inf
11920552383.412425.4149.6544655.8213.49138270.686667.378inf
12064822433.212477.2149.6573664.9373.47268273.952676.961inf
12152602486.892524.8949.7377675.0453.48948278.414685.359inf
12252602488.812526.8149.7762675.5673.49218278.629685.882inf
12349432584.352624.3549.699692.3893.47963285.372703.105inf
12480133398.553456.5549.9786832.6393.50752343.449846.849inf

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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