Protein sequence
Chain A:
GSKVTTVVATPGQGPDRPQEVSXTDTKVIGNGSFGVVXQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRXFFXSSDEVXLNLVLDXVPETVXRVARHXSRAKQTLPVIXVKLXMXQLFRSLAXIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSXICSRXXRAPELIFGATDXTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNXTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEXTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIVTTVVATPGQGPDRPQEVSXTDTKVIGNGSFGVVXQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRXFFXSSGEKKDEVXLNLVLDXVPETVXRVARHXSRAKQTLPVIXVKLXMXQLFRSLAXIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSXICSRXXRAPELIFGATDXTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNXTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEXTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHAR

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
14518018045113.3933.0472346.2186113.393inf
2172230.001234.00146.0002134.5053.1917155.2706136.845inf
33486231.336237.33646.2672135.2863.081654.8387138.795inf
4652128028646.6667154.093.1098762.4721157.392inf
5315280.004284.00446.6674154.0922.8240560.497156.294inf
6322280.006286.00646.6677154.0932.8240660.4974157.395inf
7315280.007284.00746.6678154.0942.8240760.4976156.295inf
848280.548284.54846.758154.3923.1842863.0486156.593inf
948280.549284.54946.7581154.3923.1842963.0487156.593inf
10263280.789286.78946.7981154.5243.1515362.8676157.826inf
11264281.102289.10246.8503154.6963.1550462.9376159.099inf
12000000268333033247.1429172.513.5066172.5502173.556inf
1345033033047.1429172.513.4345772.0499172.51inf
14318330.014338.01447.1448172.5172.167161.7989176.699inf
15319330.024338.02447.1463172.5232.8898868.0232176.705inf
16370330.241336.24147.1772172.6363.2024370.4228175.772inf
17456330.653334.65347.2362172.8523.3027671.21174.943inf
183479330.801340.80147.2572172.9293.1184769.8808178.156inf
19363330.803338.80347.2576172.933.2078870.5428177.112inf
20364331.111339.11147.3015173.0913.2108670.6084177.273inf
21365331.111341.11147.3016173.0913.2108770.6084178.318inf
22000000558838038447.51903.4511679.2825192inf
2337438038247.51903.4822179.5196191inf
2437538038247.51903.4822179.5196191inf
2537638038247.51903.4822179.5196191inf
2649438038247.51903.5141679.7621191inf
27317380.012390.01247.5015190.0062.0614366.771195.006inf
28314380.013390.01347.5016190.0062.598272.1256195.006inf
29320380.02390.0247.5026190.012.5629371.7987195.01inf
30314380.021390.02147.5026190.012.5982572.1271195.01inf
31628380.023392.02347.5029190.0113.2169977.4503196.011inf
3244380.033388.03347.5041190.0173.2159377.4432194.017inf
332872380.036394.03647.5046190.0183.1119976.6002197.018inf
342582380.152390.15247.5191190.0762.5294371.5011195.076inf
35371381.352391.35247.669190.6763.312378.3899195.676inf
367963382.216392.21647.777191.1083.2367177.9065196.108inf
3782943043447.7778206.7223.5211886.6713208.645inf
38627043043447.7778206.7223.4928186.4379208.645inf
39626843043247.7778206.7223.520986.6689207.684inf
40000000451043043647.7778206.7223.4097885.7474209.607inf
41000000411243043247.7778206.7223.4097885.7474207.684inf
42000000351243043047.7778206.7223.6706387.8805206.722inf
4349430.001432.00147.7778206.7233.5790487.1435207.684inf
44297430.009440.00947.7788206.7273.3026884.8413211.534inf
45316430.019442.01947.7799206.7321.9871171.6253212.501inf
460000004843430.032444.03247.7814206.7383.1586183.5923213.468inf
47395430.042440.04247.7824206.7433.3033984.8517211.55inf
48856430.74436.7447.86207.0783.5260386.8105209.963inf
49369430.832444.83247.8702207.1233.2357484.3717213.853inf
50307430.854440.85447.8727207.1333.284684.7971211.941inf
513580431.072435.07247.8969207.2383.4726386.4144209.161inf
520000000192431.816435.81647.9796207.5963.5941587.5114209.519inf
53672431.899441.89947.9888207.6353.2688984.7985212.443inf
54691431.907443.90747.9897207.6393.2448484.5911213.408inf
55224432.424444.42448.0471207.8883.3211785.3172213.657inf
56000000241248048048222.7963.523593.2866222.796inf
57746948048648222.7963.4752992.8592225.581inf
58756248048048222.7963.6593294.4701222.796inf
5918148048048222.7963.5518793.5362222.796inf
6018148048048222.7963.5518793.5362222.796inf
6131048048448222.7963.523593.2866224.653inf
6236248048448222.7963.5001893.0802224.653inf
63589480.001484.00148.0001222.7973.4002192.1857224.653inf
64489480.01484.0148.001222.8013.5257593.3077224.658inf
652572480.011482.01148.0011222.8013.5235893.2887223.73inf
66550480.018490.01848.0018222.8053.1973590.3168227.446inf
67101480.052488.05248.0052222.8213.2833591.1238226.534inf
680000004841480.064498.06448.0064222.8263.1552989.9247231.181inf
69560480.173498.17348.0173222.8773.15689.9451231.231inf
70192480.181498.18148.0181222.883.1560689.9466231.235inf
711861480.72482.7248.072223.133.581893.892224.059inf
720000000169480.74488.7448.074223.143.504593.2142226.853inf
730000001991480.741488.74148.0741223.143.479692.993226.853inf
746678481.117485.11748.1117223.3153.4071192.3909225.172inf
756097481.38489.3848.138223.4373.5336493.5548227.15inf
768076481.582495.58248.1582223.5313.2086690.6195230.029inf
770000006602481.652485.65248.1652223.5633.4865993.1729225.42inf
78270481.756491.75648.1756223.6113.2740991.2532228.253inf
79270482.004492.00448.2004223.7273.2757891.3003228.368inf
80000000183153053248.1818238.3113.4361298.8264239.211inf
81000000167253053048.1818238.3113.4816299.2608238.311inf
82000000067253053048.1818238.3113.4816299.2608238.311inf
83000000013853053048.1818238.3113.5283599.7029238.311inf
84000000173453053048.1818238.3113.62671100.621238.311inf
85000000358653053048.1818238.3113.4816299.2608238.311inf
8617453053048.1818238.3113.6002100.375238.311inf
8759053053448.1818238.3113.4150898.6244240.11inf
88134530.001532.00148.1819238.3123.5283599.703239.211inf
89455530.002534.00248.182238.3123.57636100.153240.111inf
900000002746530.003532.00348.1821238.3133.5283799.7035239.212inf
91491530.005536.00548.1822238.3143.4835799.2799241.011inf
925490530.013534.01348.183238.3173.5062699.4959240.116inf
930000003391530.016534.01648.1833238.3193.5284599.7058240.117inf
94454530.018534.01848.1834238.3193.57647100.156240.118inf
95640530.02538.0248.1837238.3213.4362598.8302241.918inf
96591530.031534.03148.1846238.3253.4152898.6301240.124inf
970000003871530.12532.1248.1928238.3663.436998.8489239.265inf
980000001664530.161534.16148.1964238.3843.3928198.4294240.182inf
990000000477530.27540.2748.2063238.4333.4378698.8767242.929inf
1000000002085530.527542.52748.2297238.5483.3951698.4974243.944inf
101482530.571540.57148.2337238.5683.272397.3001243.065inf
1020000002608530.72534.7248.2473238.6353.5331499.8383240.434inf
1030000001570530.72534.7248.2473238.6353.5331499.8383240.434inf
104321530.725538.72548.2478238.6383.5341699.8486242.235inf
105321530.729538.72948.2481238.6393.5341999.8493242.236inf
1060000002317530.739540.73948.249238.6443.4648599.1932243.14inf
1070000000507530.741538.74148.2491238.6443.510199.6234242.242inf
1080000002337530.747538.74748.2497238.6473.5101499.6245242.244inf
109298530.825544.82548.2568238.6823.65688101.004244.978inf
110641531.029537.02948.2754238.7743.4883899.4535241.472inf
111296531.126533.12648.2842238.8183.3588398.2188239.717inf
112396531.148545.14848.2862238.8283.3567398.201245.123inf
113296531.195533.19548.2905238.8493.3592798.2316239.748inf
1140000002064531.482541.48248.3165238.9783.4457299.1027243.474inf
1155534531.617545.61748.3288239.0393.3596998.2877245.334inf
1162894531.69537.6948.3354239.0713.58775100.472241.769inf
1172013531.848547.84848.3498239.1433.4036198.7428246.337inf
118361531.933547.93348.3575239.1813.3006997.7476246.375inf
119378532.408542.40848.4007239.3943.431399.0793243.891inf
1202476532.555548.55548.414239.463.3250298.0635246.654inf
121379532.633542.63348.4212239.4963.325398.076243.992inf
122624958058048.3333253.3383.48952105.489253.338inf
123624858058048.3333253.3383.48952105.489253.338inf
124247958058448.3333253.3383.44942105.083255.085inf
125235258058048.3333253.3383.4477105.066253.338inf
126000000458158059248.3333253.3383.21943102.694258.58inf
127000000278058058248.3333253.3383.5772106.365254.212inf
128769358059048.3334253.3393.33047103.861257.706inf
12930958058248.3333253.3383.4477105.066254.212inf
13036858058248.3333253.3383.55501106.145254.212inf
13151580.011586.01148.3343253.3433.49047105.5255.964inf
132661580.019582.01948.3349253.3473.44782105.069254.22inf
1330000004120580.034592.03448.3362253.3533.29333103.478258.595inf
134664580.047592.04748.3373253.3593.2934103.48258.601inf
1350000005574580.483602.48348.3736253.5493.25704103.15263.159inf
136414580.704582.70448.392253.6463.57947106.474254.519inf
137415580.713582.71348.3927253.653.57952106.475254.523inf
138421580.716582.71648.393253.6513.62458106.921254.525inf
1390000001114580.729592.72948.3941253.6573.43265105.001258.898inf
140234580.729586.72948.394253.6573.71747107.828256.277inf
1410000002208580.752588.75248.396253.6673.51481105.835257.161inf
1422722580.778588.77848.3982253.6783.51497105.839257.173inf
143277581.167593.16748.4306253.8483.45464105.277259.09inf
1444584581.356587.35648.4463253.9313.53972106.158256.551inf
1452019581.434597.43448.4528253.9653.4153104.908260.953inf
146554581.505587.50548.4588253.9963.49946105.772256.617inf
1472971581.767589.76748.4806254.113.54313106.242257.604inf
1480000003418581.808597.80848.484254.1283.30224103.782261.116inf
149373581.812595.81248.4843254.133.30324103.793260.245inf
150496581.813587.81348.4844254.133.54341106.25256.751inf
1510000001598581.843589.84348.4869254.1433.54359106.256257.638inf
152595582.15598.1548.5125254.2773.34162104.234261.266inf
153595582.259598.25948.5216254.3253.34225104.253261.314inf
154156582.642596.64248.5535254.4923.34644104.343260.607inf
155155582.963596.96348.5803254.6333.34829104.4260.748inf
156295583.143591.14348.5952254.7113.3106104.029258.205inf
1576131585.698589.69848.8082255.8273.56707106.96257.574inf
158155593.263607.26349.4386259.1313.40744106.245265.246inf
159238963063448.4615267.9333.53658111.967269.634inf
16020463063448.4615267.9333.53658111.967269.634inf
161000000338563063448.4615267.9333.7459114.133269.634inf
16220463063448.4615267.9333.53658111.967269.634inf
1630000003523630.033642.03348.4641267.9473.24455108.799273.05inf
16474630.123646.12348.471267.9853.41956110.732274.79inf
1650000007192630.603632.60348.5079268.1893.57964112.491269.04inf
1662531630.72632.7248.5169268.2393.55857112.284269.09inf
1673563630.721634.72148.517268.243.6198112.924269.941inf
168597630.727640.72748.5174268.2423.38809110.462272.495inf
169198630.735642.73548.518268.2453.4428111.054273.349inf
170313630.738638.73848.5183268.2473.53906112.08271.649inf
1710000004121630.788642.78848.5222268.2683.24914108.938273.372inf
17274630.935646.93548.5334268.333.42397110.875275.135inf
173372632.014648.01448.6165268.7893.32359109.906275.594inf
1742972632.867640.86748.6821269.1523.55101112.458272.555inf
1756250633.885641.88548.7604269.5853.44076111.402272.987inf
176000000061068068048.5714282.1413.65281119.092282.141inf
177666968068248.5714282.1413.61268118.654282.971inf
178000000519868068048.5714282.1413.53864117.838282.141inf
179553568068048.5714282.1413.75218120.162282.141inf
180188268068048.5714282.1413.5744118.233282.141inf
181000000304968068048.5714282.1413.46592117.025282.141inf
1823068068248.5714282.1413.53864117.838282.971inf
18320168068248.5714282.1413.42994116.619282.971inf
18444968068048.5714282.1413.53864117.838282.141inf
18545868068048.5714282.1413.65281119.092282.141inf
18672768068648.5714282.1413.73196119.946284.631inf
1870000004793680.004682.00448.5717282.1433.5746118.236282.972inf
1885527680.015690.01548.5725282.1473.50199117.431286.297inf
18947680.064690.06448.576282.1683.46477117.019286.317inf
19092680.081684.08148.5772282.1753.46485117.022283.834inf
191481680.1694.148.5786282.1823.26645114.747287.991inf
1920000001989680.208686.20848.5863282.2273.50146117.448284.717inf
1930000003636680.237686.23748.5884282.2393.50161117.453284.729inf
1940000004846680.253700.25348.5895282.2463.33033115.507290.544inf
195659680.389688.38948.5992282.3033.46791117.092285.622inf
1967601680.671684.67148.6193282.4193.54213117.954284.079inf
1976115680.73686.7348.6236282.4443.54167117.956284.933inf
19892680.818684.81848.6299282.483.46861117.149284.14inf
19950681.126689.12648.6518282.6083.47166117.219285.927inf
200279681.192697.19248.6566282.6363.47051117.214289.274inf

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)
Send an email notice when De novo finished
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