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
  Con.kan559b1631.411643.4149.4368508.6193.63976213.174512.36543.805
1(As2S2)80804063.4960.72724616.696363.496inf
2Acetaldehyde13013043.333390.1372.9510636.809190.137inf
3ethanol13013243.333390.1372.8219236.264191.5237inf
4hydrous_magnesium_silicate13013043.333390.1372.1280133.008190.137inf
52-propenal18018245113.3933.2107347.0309114.653inf
6acetate18018045113.3933.0485746.2254113.393inf
7CaCO318018445113.3932.9020145.4724115.913inf
8dimethyl_disulfide18018245113.3931.9110739.5616114.653inf
93-buten-2-one23023246.0001134.5053.2815955.7846135.675inf
10Calcium_sulfate23023446134.5052.3451249.8739136.844inf
11Crotonaldehyde23023246134.5053.2815955.7845135.674inf
12dimethyl_trisulfide230.004234.00446.0008134.5071.8218445.8488136.846inf
13ethyl_methyl_disulfide230.007234.00746.0014134.5092.1254848.2666136.848inf
14Isobutanol230.121234.12146.0241134.5753.104754.7827136.915inf
151-Butanol230.175236.17546.035134.6073.1054454.7957138.116inf
16butyraldehyde231.166235.16646.2331135.1863.20655.5397137.526inf
17crotonic_acid28028246.6667154.093.2910263.6623155.191inf
18diacetyl28028246.6667154.093.2524963.4129155.191inf
19dimethyl_tetrasulfide280.001286.00146.6668154.091.7687151.7597157.392inf
20Prenol280.003284.00346.6672154.0923.2509463.4032156.293inf
21allyl_methyl_disulfide280.006286.00646.6677154.0932.3290456.7332157.395inf
22methyl_cis-1-propenyl_disulfide280.006284.00646.6677154.0932.3290456.7332156.295inf
23Allyl_isothiocyanate280.011284.01146.6686154.0962.8241260.4985156.298inf
24ethyl_acetate280.012284.01246.6686154.0963.178262.9281156.298inf
25ethyl_methyl_trisulfide280.013286.01346.6688154.0971.9961953.8914157.399inf
262_3-butanediol280.02286.0246.67154.1013.1071962.4572157.403inf
27methyl_propyl_disulfide280.078286.07846.6796154.1332.2912156.434157.435inf
282-methyl-3-buten-2-ol280.088284.08846.6814154.1393.2519263.4225156.34inf
291_3-Butanediol280.125288.12546.6875154.1593.1083562.4805158.561inf
30isoamyl_alcohol280.254286.25446.709154.233.1794362.9725157.532inf
31n-amyl_alcohol280.282288.28246.7137154.2453.1797562.9788158.648inf
323-Butenoic_acid281.348285.34846.8914154.8323.3068763.9689157.033inf
33beta-alanine282.509288.50947.0849155.4713.2071263.4931158.773inf
34Butanoic_acid282.56286.5647.0933155.4993.2442363.7447157.7inf
351-methyl-cyclohexene33033047.1429172.513.4315672.0289172.51inf
362-methoxy-1H-pyrrole33033247.1429172.513.39871.7933173.556inf
374-pyridinamine33033047.1429172.513.5062472.5476172.51inf
38bicyclo_[3.2.0]_hept-6-ene33033047.1429172.513.5050472.5394172.51inf
39cyclohexanol33033247.1429172.513.2948671.0594173.556inf
40Fe3O433033847.1429172.511.4251853.7402176.692330
41furfural33033247.1429172.513.4345772.0499173.556inf
42phenol33033247.1429172.513.5066172.5502173.556inf
43Toluene33033047.1429172.513.5817473.0646172.51inf
44allyl_methyl_trisulfide330.005338.00547.1436172.5132.1670461.7972176.695330.005
452_4-hexadienal330.007334.00747.1438172.5143.4331472.0409174.605inf
46methyl_trans-1-propenyl_trisulfide330.007336.00747.1439172.5142.1670561.7976175.65inf
47methyl_cis-1-propenyl_trisulfide330.009336.00947.1442172.5152.1670661.798175.651inf
482-ethyl-furan330.011332.01147.1444172.5163.4331872.0418173.561inf
49ethyl_cis-1-propenyl_disulfide330.016336.01647.1452172.5192.4582264.4512175.655inf
50ethyl_trans-1-propenyl_disulfide330.017336.01747.1453172.5192.4582364.4512175.655inf
51diallyl_sulfide330.018338.01847.1455172.522.8898368.0219176.702inf
52(Z)-3-hexen-1-ol330.031338.03147.1472172.5263.2951671.066176.708inf
533-hexen-1-ol330.04338.0447.1485172.5313.2952671.068176.713330.04
54methyl_propyl_trisulfide330.076338.07647.1538172.552.1391961.5402176.732inf
552-hexenal330.08336.0847.1543172.5523.3633671.5601175.689inf
56(Z)-3-Hexanol330.237338.23747.1767172.6343.2321670.6396176.816inf
572-furanmethanol330.244334.24447.1777172.6383.3664771.6058174.729inf
584-methyl-1-pentanol330.359338.35947.1942172.6983.2333670.6657176.88inf
591-hexanol330.399340.39947.1998172.7193.2337570.6742177.946inf
60Hexanal331.395339.39547.3422173.243.3087971.3599177.422inf
613-methyl-butanoic_acid332.616336.61647.5165173.8773.2892571.3938175.969inf
622-propene-1-sulfinothioic_acid_S-methyl_ester338.566344.56648.3666176.9882.4853765.8180.125inf
631_2-dimethyl-benzene38038047.51903.579580.2534190inf
641_4-Benzenediamine38038047.51903.5138379.7596190inf
652_4-pyrimidinedione38038047.51903.3900778.8119190inf
662-methyl-phenol38038247.51903.5141679.762191inf
673-methyl-phenol38038247.51903.5141679.762191inf
68benzaldehyde38038247.51903.5809280.2639191inf
69bicyclo[4.2.0]octa-1_3_5-triene38038047.51903.6487980.7679190inf
70catechol38038447.51903.4511679.2825192inf
71glucosinalbin38038247.51903.5141679.762191inf
72hydroquinone38038447.51903.4511679.2825192inf
73p-xylene38038047.51903.579580.2534190inf
74Resorcinol38038447.51903.4511679.2825192inf
75styrene38038247.51903.6487980.7679191inf
765-methyl-_2-furancarboxaldehyde380.001382.00147.50011903.4511679.2827191inf
77fumaric_acid380.007384.00747.5009190.0033.3317678.3584192.003inf
782_4-heptadienal380.014386.01447.5017190.0073.4499679.2752193.007inf
79allyl_cis-1-propenyl_disulfide380.014388.01447.5018190.0072.5982172.1259194.007inf
80ethyl-pyrazine380.014382.01447.5017190.0073.5139679.7624191.007inf
81allyl_trans-1-propenyl_disulfide380.015388.01547.5019190.0082.5982272.1261194.008190.008
82Diallyl_disulfide380.015390.01547.5019190.0072.5982272.126195.007380.015
835-hydroxymethyl-5H-furan-2-one380.021384.02147.5026190.013.3306578.3516192.01inf
84ethyl_pyruvate380.023386.02347.5028190.0113.2728477.8959193.011inf
85D-threitol380.04394.0447.505190.023.1120276.6009197.02inf
86erythritol380.044394.04447.5055190.0223.1120576.6016197.022inf
87isobutyl_acetate380.127386.12747.5159190.0633.2725577.9079193.063inf
882-cyclopropylthiophene380.377382.37747.5472190.1893.0627776.2397191.189inf
892-Heptanol380.4390.447.5499190.23.2737277.9544195.2inf
90butyl-cyclobutane380.474386.47447.5592190.2373.3907978.883193.237380.474
911-heptanol380.511392.51147.5639190.2553.2746877.9772196.255inf
92benzyl_alcohol381.344385.34447.668190.6723.5265980.0441192.672inf
93betaine381.372385.37247.6715190.6863.2554777.9417192.686inf
942-Heptanone381.387389.38747.6734190.6933.3401678.614194.693inf
95heptanal381.5391.547.6875190.753.3411578.6373195.75inf
96hexanoic_acid382.791390.79147.8489191.3963.3243478.6822195.396inf
97succinic_acid385.005391.00548.1257192.5033.3169578.9267195.503inf
982_3-dihydro-1H-indene43043047.7778206.7223.6388287.6259206.722inf
992_3-dimethyl-phenol43043247.7778206.7223.5199786.6613207.684430
1002-Hydroxy-benzaldehyde43043447.7778206.7223.5211886.6713208.645inf
1013_3_5-trimethyl_cyclohexene43043047.7778206.7223.4616586.1801206.722inf
1024-Hydroxybenzaldehyde43043447.7778206.7223.5211886.6713208.645inf
1034-Methyl_catechol43043447.7778206.7223.46486.1995208.645inf
104benzamide43043247.7778206.7223.5497386.9048207.684inf
105benzoate43043247.7778206.7223.5504986.9111207.684inf
106coumaran43043047.7778206.7223.5790487.1434206.722inf
107gamma-lactone43043247.7778206.7223.3041384.8525207.684inf
108indole43043047.7778206.7223.6706387.8805206.722inf
109Maltol43043247.7778206.7223.4097885.7474207.684inf
110nor-psi-tropine43043247.7778206.7223.3809385.5049207.684inf
111Orcinol43043447.7778206.7223.46486.1995208.645430
112pyrogallic_acid43043647.7778206.7223.4097885.7474209.607inf
113thymine43043047.7778206.7223.409585.7451206.722inf
114Allitridum430.01442.0147.7789206.7272.4114576.3974212.496inf
1151-Deoxy-D-lyxitol430.035444.03547.7817206.7393.1586383.5928213.47inf
116gamma-guanidinooxypropylamine430.127442.12747.7919206.7843.254284.4396212.553inf
1172-deoxy-D-ribitol430.151446.15147.7945206.7953.1594883.6152214.487inf
118heptenoic_acid430.192438.19247.7991206.8153.3831385.5489210.661inf
1196-hydroxymethyl-3-pyridinol430.244436.24447.8049206.843.4384986.0199209.724inf
1205-(hydroxymethyl)-2-furaldehyde430.248436.24847.8054206.8423.4117585.7969209.726inf
1212-Octenal_(E)430.303440.30347.8115206.8683.4099185.7888211.676430.303
122morillol430.408442.40847.8231206.9193.3571185.3575212.688inf
1233-octanol430.46442.4647.8289206.9433.3055384.925212.712inf
1246-methyl-1-heptanol430.598442.59847.8443207.013.306684.9524212.779inf
125(S)-3-Ethyl-4-methylpentanol430.6440.647.8444207.0113.3066184.9526211.818inf
1264-methyl-1-heptanol430.601442.60147.8445207.0113.3066184.9528212.78inf
1271-octanol430.644444.64447.8493207.0323.3069584.9613213.762inf
128n-nonane430.672442.67247.8525207.0463.3580785.4006212.815inf
1296-methyl-5-hepten-2-one431.125437.12547.9028207.2643.4164285.9527210.148inf
130methyl_4-methylvalerate431.287439.28747.9208207.3413.3129585.0974211.187inf
1314-hydroxybenzyl_alcohol431.344437.34447.9271207.3693.4748286.4689210.253inf
132beta-phenyl_ethyl_alcohol431.365437.36547.9294207.3783.5311486.9363210.263inf
1332-Ethyl-hexenal431.42439.4247.9355207.4053.4187686.0114211.251inf
1346-methylheptanal431.588441.58847.9542207.4863.3663185.5915212.293inf
135octanal431.612443.61247.9569207.4983.366585.5964213.267inf
1363-Methoxyphenol432.108436.10848.012207.7363.4809886.622209.659inf
137pyroglutamic_acid432.183434.18348.0203207.7723.3735885.7318208.733inf
138L-pyroglutamic_acid432.185434.18548.0206207.7733.373685.7323208.735inf
1392-methoxyphenol432.4436.448.0445207.8763.4833386.6806209.799inf
1404-Octanone432.439442.43948.0488207.8953.3729585.7604212.703inf
1415-hexenyl-oxirane432.538442.53848.0597207.9423.4276186.2343212.75inf
142phenylacetaldehyde432.692436.69248.0769208.0173.6014487.6889209.94inf
143Heptanoic_acid432.907442.90748.1008208.123.3513585.6386212.928inf
144succinic_acid_methyl_ester433.619441.61948.1799208.4623.3073985.356212.308inf
145alpha-(methylenecyclopropyl)glycine433.733439.73348.1926208.5173.4386786.4859211.402inf
146methyltartronic_acid433.781439.78148.1979208.543.2844385.1792211.425inf
1472_4-Heptanedione433.857441.85748.2063208.5773.3851286.0509212.423inf
1485-hydroxy-4-oxo-pentanoic_acid434.714444.71448.3016208.9893.3157585.5716213.796inf
149allicin438.578448.57848.7308210.8462.7029380.4099215.654inf
1502-propene-1-sulfinothioic_acid_S-(E)-1-propenyl_ester438.589446.58948.7321210.8512.70380.4119214.697inf
151(1R)-(+)-alpha-pinene48048048222.7963.523593.2866222.796inf
152(1R)-(+)-beta-pinene48048048222.7963.523593.2866222.796inf
153(1S)-6_6-dimethyl-2-methylene-bicyclo[3.1.1]heptane48048048222.7963.523593.2866222.796inf
154(1S)-(-)-alpha-pinene48048048222.7963.523593.2866222.796inf
155(+)4-Carene48048048222.7963.523593.2866222.796inf
156(+)-4-carene48048048222.7963.523593.2866222.796inf
1571_5_5-Trimethyl-6-methylene-cyclohexene48048048222.7963.523593.2866222.796inf
1581H-Benzimidazole-2-amine48048048222.7963.6047993.9985222.796inf
1591H-Indol-5-ol48048248222.7963.6050794.0009223.725inf
1601-Methyl-4-(1-methylethenyl)-benzene48048248222.7963.6309894.2256223.725480
1611-Methyl-4-(1-methylethylidene)-cyclohexene48048048222.7963.523593.2866222.796480
1622_3-dihydro-2_5-dihydroxy-6-methyl-4H-pyran-4-one48048448222.7963.3304791.5509224.653inf
1632_3-dihydro-3_5-dihydroxy-6-methyl-4H-pyran-4-one48048448222.7963.3304791.5509224.653inf
1642alpha_3beta-dihydroxynortropane48048448222.7963.3523391.7508224.653inf
1652beta_3beta-dihydroxynortropane48048448222.7963.3523391.7508224.653inf
1662-Carene48048048222.7963.523593.2866222.796inf
1672-hydroxy_purine48048248222.7963.5262593.3108223.725inf
1682-Methyl-benzoxazole48048048222.7963.6050794.0009222.796inf
1693_4-Dihydroxybenzaldehyde48048648222.7963.4752992.8591225.581inf
1703_6_6-trimethyl-cyclohex-2-enol48048248222.7963.4232492.3932223.725inf
1713_7_7-trimethyl-1_3_5-cycloheptatriene48048048222.7963.5764393.7513222.796240
1723beta_6exo-dihydroxynortropane48048448222.7963.3523391.7508224.653inf
1733-carene48048048222.7963.523593.2866222.796inf
1743-hydroxybenzoic_acid48048448222.7963.5008493.0861224.653inf
1754_4_6_6-tetramethyl-bicyclo[3.148048048222.7963.523593.2866222.796inf
1764-hydroxy_benzoic_acid48048448222.7963.5008493.0861224.653480
1774-hydroxyacetophenone48048448222.7963.5256893.3058224.653480
1786_6-Dimethyl-bicyclo[3.1.1]heptan-2-one48048048222.7963.4731892.8403222.796inf
179Adenine48048048222.7963.5518793.5362222.796inf
180alpha-fenchene48048048222.7963.523593.2866222.796inf
181camphene48048048222.7963.523593.2866222.796inf
182delta3-carene48048048222.7963.523593.2866222.796inf
183Salicylic_acid48048448222.7963.5008493.0861224.653inf
184Tetramethylpyrazine48048048222.7963.5243393.2939222.796inf
185trigonelline48048248222.7963.5001893.0802223.725inf
186uracil48048048222.7963.4250592.4095222.796480
1871-(2-Hydroxyphenyl)-ethanone480.001484.00148.0001222.7973.5256893.3059224.653inf
1881_3_8-p-menthatriene480.001482.00148.0001222.7973.5764493.7515223.725inf
189p-mentha-1(7)_2_8-trien480.004482.00448.0004222.7983.5764693.7521223.727inf
190allo-ocimene480.005484.00548.0005222.7993.5235493.2876224.655inf
191cis-alloocimene480.006484.00648.0006222.7993.5235593.2877224.656inf
192cinnamaldehyde480.007484.00748.0007222.83.6321894.2369224.656inf
193guvacoline480.007484.00748.0007222.7993.4002592.1868224.656inf
1942_6-Dimethyl-2_4_6-octatriene480.009484.00948.0009222.8013.5235793.2884224.657inf
195methyl_benzoate480.009484.00948.0009222.83.5257593.3075224.657inf
196(-)-limonene480.01482.0148.001222.8013.5235893.2884223.729inf
197cinnamyl_alcohol480.01486.0148.001222.8013.5776293.763225.586inf
198dipentene480.011482.01148.0011222.8013.5235893.2887223.73480.011
199methyl_nicotinate480.011484.01148.0011222.8013.5002593.0823224.658inf
200(E)-beta-ocimene480.012486.01248.0012222.8023.5235993.2889225.587480.012

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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