Protein sequence
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
16706280.031288.03146.6719154.1073.176962.9224158.5146.6719
25511280.091284.09146.6818154.143.2519563.423156.34146.6818
36704281.113287.11346.8522154.7033.2638263.6546158.00446.8522
40000003410330.397340.39747.1996172.7183.2337470.6739177.94547.1996
50000002496331.396339.39647.3423173.243.308871.36177.42247.3423
66449430.131442.13147.7923206.7853.3549485.3025212.55447.7923
70000001160430.635444.63547.8484207.0283.3068884.9596213.75847.8484
80000003750431.612443.61247.9568207.4973.3664985.5962213.26647.9568
9613848048048222.7963.745295.2034222.79648
10000000061068068048.5714282.1413.65281119.092282.14148.5714
11000000061068068048.5714282.1413.65281119.092282.14148.5714
120000004785730.717732.71748.7145296.2913.61159124.47297.10248.7145
13000000082878078248.75309.5433.60804129.963310.33748.75
140000003864781.833783.83348.8646310.2713.61652130.268311.06448.8646
150000003864781.833783.83348.8646310.2713.61652130.268311.06448.8646
160000001756783.449789.44948.9655310.9123.55764129.736313.29348.9655
170000001844784.572790.57249.0358311.3583.56274129.922313.73949.0358
180000001569830.025832.02548.825322.8063.60485135.422323.58451.8765
190000000849831.822835.82248.9307323.5053.5826135.338325.0648.9307
200000001863880.55902.5548.9194335.9933.60347140.845344.38773.3792
210000001652881.852885.85248.9918336.493.58171140.7338.01648.9918
220000001889931.732943.73249.0385349.1723.52571145.192353.66951.7629
23000000363898098449361.0353.54715150.468362.50949
240000002771980.038986.03849.0019361.0493.62612151.58363.25949.0019
250000003576980.724984.72449.0362361.3023.65535152.057362.77549.0362
2600000008231081.91089.949.1771386.113.60274161.56388.96549.1771
2700000010291082.251092.2549.1931386.2363.53325160.55389.80549.1931
2879651130.141156.1449.1363397.3943.30163161.558406.53649.1363
291281130.231136.2349.1403397.4263.55067165.531399.53651.3739
3000000008811131.521141.5249.1966397.8823.53283165.38401.39849.1966
3100000028721180.931190.9349.2054409.4053.5324170.153412.87251.3448
3200000024281185.381193.3849.391410.9493.61012171.822413.72353.8811
3300000036441232.191244.1949.2874421.4013.55747175.454425.50553.5733
3448911282.241328.2449.317432.8253.47846178.831448.35367.4865
3500000006221335.741347.7449.4719445.2473.56791185.333449.24753.4296
3600000001831485.421511.4249.5142478.0543.48358197.352486.42149.5142
3700000019941580.151608.1549.3796497.7153.46194205.229506.53549.3796
3800000005721630.881662.8849.4206508.4533.45208209.399518.42967.9533
3970201634.391656.3949.5268509.5463.48897210.443516.40568.0994
4000000026191682.41716.449.4824519.3223.45846213.918529.81758.0138
4119302031.532057.5349.5495589.1533.52189244.047596.69381.2611
4200000019002180.172196.1749.5492617.553.51188255.568622.08268.1302

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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