The relative influence of some physical and chemical factors
into the activity estimated from the HIT4QSAR modelsExperimental
results 4
2
10
25
19
11
35
ws
Anti-influenzaSet
250.21copy25.skco
270.251copy27.skco
29-0.251copy29.skco
310.251copy31.skco
322.51copy32.skco
340.711copy34.skco
401.251copy40.skco
410.11copy41.skco
42-0.251copy42.skco
490.331copy49.skco
873.51copy87.skco
880.051copy88.skco
890.151copy89.skco
900.751copy90.skco
94d51copy94d.skco
94o25.11copy94o2.skco
96e2.81copy96e.skco
da1_3-1.51copyda1_3.skco
da1_521copyda1_5.skco
da1_61.31copyda1_6.skco
di3b1.661copydi3b.skco
di3c-1.251copydi3c.skco
di3d1.661copydi3d.skco
di3e-0.751copydi3e.skco
di8b5.61copydi8b.skco
remantodin4.751copyremantodin.skco
ribavirin6.251copyribavirin.skco
28-0.452copy28.skco
300.722copy30.skco
3602copy36.skco
485.332copy48.skco
500.332copy50.skco
rnl01a32copyrnl01a.skco
rnl01c2.22copyrnl01c.skco
20.253
6-0.253
70.253
100.53
120.853
131.333
182.663
19-0.333
24-0.453
260.343
331.53
370.43
380.923
3913
434.953
440.663
451.163
465.333
475.333
510.253
520.373
Model2d
NoNameSetObs.Pred.
1025ws0.2-0.1409
1227ws0.250.2772
1429ws-0.25-0.318
1631ws0.250.1092
1732ws2.52.2808
1934ws0.710.5759
2440ws1.250.5339
2541ws0.10.378
2642ws-0.250.1596
3349ws0.330.1848
3787ws3.52.7533
3888ws0.050.0646
3989ws0.150.9191
4090ws0.751.1481
4194dws54.6403
4294o2ws5.15.5216
4396ews2.82.341
44da1_3ws-1.5-0.7941
45da1_5ws21.6069
46da1_6ws1.31.3923
47di3bws1.661.4462
48di3cws-1.25-1.3111
49di3dws1.661.6773
50di3ews-0.75-0.4258
51di8bws5.65.4838
52remantodinws4.754.9248
53ribavirinws6.256.7312
Intercept0.1092232
Fr3(rf)/B_B_B/1_2s,2_3d/0.21937180.28557269.359RefractionDispersionic10
S_A(chg)/A_D_E_F/1_3s,2_4a/30.09120120.10880513.89Electrostatic25
S_A(chg)/C_D_E_F/1_3s,2_4a/30.0790340.028133093.37Hydrofobic19
S_A(chg)/C_E_E_F/1_2s,3_4s/30.08741130.0042000033.73Shape of
molecule11
S_A(chg)/C_E_E_F/2_3s,3_4s/40.12383220.024496925.28Other35
S_A(chg)/C_F_F_F/1_2s,3_4s/30.12393490.22758335.28
S_A(chg)/E_E_F_F/1_4s,2_4s,3_4s/5-0.0838585-0.071216683.5725Electrostatic
S_A(lip)/B_C_D_E/1_2s,2_4s,3_4s/60.22102250.51942589.42
S_A(lip)/C_C_D_D/1_2s,2_3s,2_4s/5-0.0592314-0.020847112.52
S_A(lip)/D_E_E_E/1_2s,1_3s,1_4s/50.34823331.08578214.8427Lipofilic
S_A(type)/C.2_C.3_C.3_H/1_4s,2_3s/30.17083150.14863537.28
S_A(type)/C.2_C.3_H_O.3/1_4s,3_4s/4-0.1572247-0.057252466.7
S_A(type)/C.2_H_H_O.3/1_2s,3_4s/30.17013380.27063147.25
S_A(type)/H_H_O.3_O.3/1_3s,2_4s/30.19235610.60329928.2
Fr3(type)/C.3_H_O.3/1_3s,2_3s/0.21822140.69690529.339Atom
nature
Model2d
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Pred.
Observed
Predicted
Observed vs predicted values of LgTID50
Selected_3d
0
0
0
0
0
3
CaseAnti-influenza(Pred.)T[1]T[2]T[3]Dist,
sigmaConformerActivityTotal
25.03284.0247-2.7502-0.98581.902_0140.27935.3121
63.16831.944-1.4221-0.67570.206_0160.29993.4682
73.18321.8402-1.1192-0.5546007_007-0.88112.3021
102.63721.3559-1.2301-0.2092-0.310_015-0.40192.2353
125.49134.8818-3.7685-1.87372.912_0170.70816.1994
132.74521.4078-1.0957-0.2286-0.313_0020.08992.8351
184.03322.4448-0.4756-1.11880.318_0130.35614.3893
192.58391.1152-1.01650.6374-0.419_0050.92193.5058
242.58391.1152-1.01650.6374-0.424_0070.52693.1108
250.2914-0.968-0.69510.6943-0.625_0170.25180.5432
265.183.826-1.6383-1.2351.426_0010.82966.0096
270.163-1.3034-0.40311.5716-0.127_0010.25750.4205
280.0451-1.0736-1.05220.7633-0.428_001-0.1582-0.1131
290.0271-1.0823-1.07460.7666-0.429_0170.66450.6916
300.8633-0.62-0.51371.2644-0.530_0010.79981.6631
310.4713-0.8815-0.47110.662-0.831_0150.84771.319
323.13840.58772.5324-0.38480.232_0050.48343.6218
334.56153.6995-2.8866-1.22511.833_015-0.71123.8503
340.8453-0.6287-0.53611.2677-0.534_0121.13151.9768
360.4174-0.9075-0.53830.6717-0.736_0331.01581.4332
376.5175.6099-3.1935-2.10233.137_0010.40896.9259
383.98122.4456-0.6947-0.94530.338_0120.68784.669
391.84180.1971-0.22940.7996-139_0020.49692.3387
400.6834-0.7065-0.73771.2967-0.440_0020.08240.7658
410.2529-1.2602-0.29111.5555-0.241_0160.03130.2842
42-0.1789-1.4677-0.82871.633042_0200.22230.0434
430.3969-1.191-0.11191.5296-0.243_024-0.17570.2212
440.3186-0.9886-0.48360.5263-0.744_0660.92091.2395
450.2374-0.994-0.76230.704-0.645_0681.11761.355
460.2374-0.994-0.76230.704-0.646_0321.0271.2644
470.2374-0.994-0.76230.704-0.647_0470.13240.3698
484.93983.3932-1.55970.1203148_0511.36186.3016
490.2374-0.994-0.76230.704-0.649_0020.07910.3165
500.2374-0.994-0.76230.704-0.650_0020.08790.3253
513.16791.0679-0.37962.94460.651_004-0.96752.2004
521.1643-0.3685-0.79851.9386-0.152_0220.10341.2677
872.23240.11591.5449-0.2856-0.587_0031.48593.7183
880.1918-1.0202-0.78470.6659-0.688_0010.41930.6111
890.493-0.8502-0.31890.2413-0.989_0881.44731.9403
900.7474-0.7107-0.13940.3808-190_2521.46862.216
94d4.8343.713-2.7381-0.06191.694d_0120.65575.4897
94o25.20713.7099-1.6181-0.33821.294O2_0111.10016.3072
96e2.61560.9355-0.2970.4527-0.896e_0060.98653.6021
da1_3-0.5682-1.6002-0.72490.041-0.4DA1_3_036-0.0205-0.5887
da1_51.2297-0.87311.66420.3111-0.3DA1_5_0170.99682.2265
da1_60.8254-1.03481.0870.326-0.5DA1_6_0241.09551.9209
di3b1.7088-0.45290.54562.71290.4di3b_0170.78262.4914
di3c-1.4117-2.0107-1.70830.08020.3di3c_0151.0974-0.3143
di3d1.3505-0.81381.67520.5877-0.2di3d_0210.95872.3092
di3e-0.8853-1.871-0.74940.083-0.2di3e_0210.95780.0725
di8b5.12253.7828-2.34480.27621.5di8b_0070.67075.7932
remantodin3.70360.90143.1975-0.6860.8remantodin_0011.26964.9732
ribavirin6.09752.54581.52345.7812.9RIBAVIRIN_2361.34677.4442
rnl01a2.32030.8475-1.11491.1313-0.3RNL01A_0030.96613.2864
rnl01c1.90710.3085-0.70851.4796-0.4rnl01c_0551.2293.1361
267101213181924252627282930313233343637383940414243444546474849505152618788899094d94o296eacyclovird015d016d017d027da1_0da1_3da1_5da1_6di3adi3bdi3cdi3ddi3edi8bremantodinribavirinrl230rnl01arnl01crnl02arnl03aRNL05a
Anti-influenzaUnknown0.25-0.250.250.50.851.332.66-0.33-0.450.20.340.25-0.45-0.250.720.252.51.50.7100.40.9211.250.1-0.254.950.661.165.335.335.330.330.330.250.3703.50.050.150.7555.12.8000000-1.521.301.66-1.251.66-0.755.64.756.25032.2000
Fr3(rf)/B_B_B/1_2s,2_3d/2D4444444440400000040044400000000400440000044490000000000000405022004
S_A(type)/C.2_H_H_O.3/1_2s,3_4s/32D0000000000000000020000000000000400000000044000000000000000403022000
S_A(type)/C.2_C.3_C.3_H/1_4s,2_3s/32D04006260004000000000810000000000400000000046810000000000000804000004
S_A(chg)/A_E_F_F/1_2s,1_4d/42D1420181418142000016000000180014220000000001200000000012166000000000000001000040000
S_A(chg)/C_D_E_F/1_3s,2_4a/32D3400018001818018000000240018000000000012003200000012120000000000000002800066000
S_A(chg)/A_D_E_F/1_3s,2_4a/32D400012000004000000400160000000000400000000084000000000000000400010000
S_A(type)/H_H_O.3_O.3/1_3s,2_4s/32D0000000000001110001000010000000100000000011000000000001100103011000
Fr3(type)/C.3_H_O.3/1_3s,2_3s/2D0000000000000000000000000000000000000000000000000000002000003000000
S_A(type)/C.2_C.3_H_O.3/1_4s,3_4s/42D0000000000001818400240000400000000000000140000000000000002600000001000
S_A(lip)/D_E_E_E/1_2s,1_3s,1_4s/52D0000000000000000200000000000000000000100000000000000000000030000000
S_A(type)/C.3_C.3_N.3_O.3/1_4s,2_4s/42D00000000000000000000000000000000000000000000280034568888816001000000
S_A(type)/C.3_C.3_C.3_N.3/1_3s,2_3s,3_4s/52D0000000000000000200000000000000000000100000000000000000000010000000
S_A(lip)/B_C_D_E/1_3a,3_4s/42D0000000000040000000000004440000000840000000000000000000000000000008
S_A(chg)/A_E_F_F/1_4a,2_3s/32D88888828880202000001040888210210848002226600000000000000000000000000000010
S_A(lip)/C_D_E_E/1_3s,2_4s/32D404864322444762424650382826202666301820102124440480642400016004200132330327200080007860000960206000060030
S_A(chg)/E_E_F_F/1_4s,2_4s,3_4s/52D2222224220200000020022200002000000200000002024000088644444001000000
S_A(lip)/B_C_D_E/1_2s,2_4s,3_4s/62D0000000000000000000000000000000000000302200000000000000000030000006
S_A(chg)/C_E_E_F/2_3s,3_4s/42D00000044000440000000000000000000032000000000032000000003628000240000000000
S_A(type)/C.3_H_H_O.3/1_4s,3_4s/42D000000000000000000000000000000000000000000000000000000620000029000000
S_A(lip)/C_C_D_D/1_2s,2_3s,2_4s/52D08001406001240000000008600000000040000480000868320241220161614102018121212002400000
S_A(chg)/C_E_E_F/1_2s,3_4s/32D114547890661381766666013240002400962206610212612641290662242666418121429800300169616000000013513100014403200014300084
S_A(lip)/C_D_D_D/1_2s,1_4s,3_4s/62D0400800001204444412044080000000000000024200040008161612840280000000000000
S_A(chg)/C_F_F_F/1_2s,3_4s/32D0000000000000000000000000000000000400000000000000004300040000000000
I.Ix3D719.95671026.096456.7328514.00831167.125747.2079838.57111421.9261640.1243.13091177.7831423.3668.36191055.581851.6617521.3754428.59071022.22475.99841073.9241315.5241486.9381885.7713.31976673.69569.67892192.5368733.3882295.8942350.8271638.842399.28046.71953.458911164.9052231.457107.121721.8792553.78271190.8074492.7562819.4916980.5883128.95211049.374932.8893723.41131201.3871223.6331141.505556.5468157.4016283.9754127.709262.6638
I.Iy3D1508.5431786.463392.9852297.3171495.9331775.3821561.7761514.6932114.688888.34811453.4082166.8832052.8071440.7431147.1511064.775941.63153325.717585.38931296.1041930.2061761.0682336.98417.8118805.7833503.3851445.877951.2476396.0547566.80361600.06428.6524434.1118641.68233911.6842960.32115.5122129.79760.87151209.7174879.7667920.68351127.081217.191239.5551069.5981050.4731280.5271437.7581276.949943.6837197.5005323.0818217.9594325.8925
I.Iz3D3087.2124687.4744128.543249.1875839.9598847.8386141.9514414.6794543.61632.1792280.4972818.2872547.5842794.95411145.6912302.259238.1994663.67316584.0916658.885982.3858023.96710154.61978.50961797.5911340.8751799.8822084.2910199.27742.6441866.688818.981960.37241625.5436730.2215379.374367.37862.6525872.7957479.92831774.4182184.1843732.1021512.5143205.9421995.4433684.7432165.4122770.3942191.0391888.635590.85251611.633268.1123530.428
I.Ix/Iy3D0.4772530.57437380.13461090.22374280.78019850.42087150.53693450.93875530.77557550.27368870.81035950.65684190.32558450.73266470.74241490.48965770.45515750.30736840.81313130.82857840.6815460.84433850.80692630.0079456010.091457590.13842070.13316270.77097510.74710440.61895720.39926130.93147830.015477580.083310550.29780130.75378890.92736310.16856510.88354470.90983080.56009870.89009050.87002530.10594250.84657320.87218680.68865320.93819720.85107030.89393140.58975990.79696810.87895820.58593030.8059829
I.Ix/Iz3D0.23320610.21890160.11062820.1581960.19985160.08445090.13653170.32209040.36096930.14896090.51645880.50502290.26235120.3776740.076411720.04238050.046393310.21918780.02870210.064465520.21989960.18531210.18570590.0033926760.040996540.051965270.10697190.35186480.029011510.045311030.34223440.045275120.0069962450.032886790.17308570.41481720.29159090.025362760.061621190.39757480.27770010.37519350.26274420.085256840.32732160.46750990.19632610.55480750.44168190.52098810.29468210.26639740.17620380.03907730.0744
I.Iy/Iz3D0.48864250.38111360.82183660.70704380.25615470.20065720.254280.34310370.46542120.54427120.63732060.76886520.80578550.515480.10292320.086551290.1019280.71311110.035298240.077802570.32264830.2194760.23013990.42698790.44825740.37541540.80331730.45638930.038831930.073205430.85716910.048605660.45202440.39474940.58121190.55030940.31443020.15046270.069743140.43697660.49580570.42152290.30199610.80474650.38664310.53602040.2850870.59135490.51897230.58280550.49966450.33426360.2004690.066692750.09230965
I.Asphericity3D0.15118130.16273780.28498940.22191940.1877660.3104610.23823410.11986680.091526850.22440390.043263630.044938620.14426840.082953160.33466450.40631870.39495540.16852770.45302180.36155250.16635540.20448190.20162020.61222340.41062660.38012060.28897730.095209910.45049070.39904640.10441250.40953460.5712460.43813310.20128630.070237410.13530850.47631760.37010570.084508820.1248650.092119350.14833590.32228030.11083210.058712020.18543960.039815960.065559130.045447340.11625280.14119430.21518920.41630680.3413281
I.AW1D413474479419457523459461493291415465392393432437409463433476483545645195251223327347375375374312191239534599139151131153311356426263397366350378434376324179244241255
I.Rf1D94.55195105.5599101.937990.05195105.6959115.6519102.137996.42594109.139967.3959791.8949492.8239587.3019686.4239686.9019584.22396101.251995.4379486.0239684.70196112.0959126.1819143.1437.69454.8939848.0959971.8939771.6939670.5799770.5799771.4579769.3729743.0079935.49401112.1039128.695939.92232.30832.50831.40871.1519679.61596101.531963.2369894.7799585.7589685.5019484.38794101.587987.9459476.3299650.6219847.5029948.7509953.05099
I.EN1D141.6999160.7699151.83131.05159.13169.05155.53144.2899142.5699103.98138.1899148.9699139.3199137.6099131.92135.0699156.75140.48130.21129.38168.63193.81190.7759.5587.3499773.63111.45107.75105.83105.83107.54106.299966.5757.01165.7185.3363.3900150.1200153.8200152.55001108.0999123.64150.54105.84154.23137.73142.3199140.3999168.1999143.9999116.759979.8399976.1673.2599980.20998
I.XLogP2D4.481.944.044.441.926.552.541.982.46-1.122.651.832.841.363.761.274.454.012.283.672.132.16.490.191.69-1.883.63.252.912.914.391.960.770.13.428.621.850.770.310.261.641.852.86-2.24-0.3-0.37-2.91-2.5-1-3.253.862.37-3.092.432.54
I.Dipole_Moment3D1.1920753.6407371.1893871.9539791.4669522.6262320.84499282.8460142.6709152.2063280.87626054.4717991.2732061.683081.3011262.3690041.7963462.0310582.4577951.304020.87808982.5885151.3467610.26379361.0306910.97721111.1261032.3046823.4478650.54234914.3615321.6775161.3013245.405073.3891172.2436830.46010460.39013310.72581373.7586821.5621110.40128481.0530840.44000971.2173912.5979911.458972.132910.33371833.8669632.069050.46192280.56934220.41509490.6027005