Camptothecin Analogues

Molecular Quantum Similarity Measures have been computed using promolecular ASA density functions. Molecular superpositions have been obtained with the MOLSIMIL 97 program.


Overlap Similarity Matrix (12,12)

28

18

6

30

16

3

9

10

17

13

1

15

28

1252.90

18

1043.84

1091.84

6

1193.28

1067.32

1305.22

30

1234.65

1062.94

1232.84

2237.67

16

1037.70

1080.05

1050.00

1996.32

2044.85

3

1051.66

1059.00

1039.44

1051.79

1055.96

1140.79

9

1031.78

1073.35

1089.85

1049.34

1063.21

1045.19

1112.42

10

1044.27

1055.71

1030.23

1042.67

1052.63

1079.72

1042.18

1112.43

17

1052.21

1058.28

1038.64

1145.84

1181.36

1070.77

1043.34

1068.23

2044.86

13

857.75

865.90

848.51

858.63

863.67

886.31

854.86

886.19

889.21

1273.54

1

1043.11

1058.35

1030.55

1043.33

1055.90

1059.51

1043.65

1057.94

1059.54

866.95

1060.10

15

1037.31

1069.60

1043.12

1050.28

1070.02

1056.66

1063.55

1054.68

1057.11

864.80

1057.47

1140.78

 

Coulomb Similarity Matrix (12,12)

28

18

6

30

16

3

9

10

17

13

1

15

28

6549.42

18

6082.56

5893.40

6

6710.38

6274.05

6939.73

30

6870.88

6464.66

7149.77

7583.91

16

6245.65

6095.14

6505.23

6906.72

6514.54

3

6139.08

5852.53

6287.99

6436.20

6003.91

5907.68

9

6086.51

5899.47

6287.18

6473.75

6103.81

5855.74

5913.39

10

6128.37

5847.12

6277.08

6425.39

5998.31

5890.55

5850.31

5884.30

17

6329.39

5978.49

6487.39

6645.42

6140.52

6068.90

5982.07

6057.78

6454.73

13

6389.66

6027.53

6557.80

6722.86

6197.74

6098.14

6032.05

6091.69

6329.41

6523.86

1

5919.79

5707.35

6060.02

6196.95

5847.06

5701.75

5709.87

5696.55

5817.27

5857.60

5568.26

15

6093.22

5906.96

6291.65

6483.78

6112.82

5862.84

5917.89

5857.47

5989.26

6038.23

5717.06

5938.44

 

Gravitational Similarity Matrix (12,12)

28

18

6

30

16

3

9

10

17

13

1

15

28

5261.04

18

4583.75

4680.36

6

5211.22

4719.75

5487.09

30

5289.43

4805

5475.79

7216.2

16

4601.13

4782.4

4816.35

6460.38

6463.29

3

4678.88

4569.71

4677.75

4722.42

4591.34

4809.11

9

4567.23

4663.65

4771.56

4780.56

4752.34

4551.82

4739.85

10

4656.11

4561.49

4651.08

4697.53

4583.09

4697.94

4543.97

4734.81

17

4750.03

4585.4

4747.37

4794.73

4609.75

4761.22

4566.24

4745.72

6452.92

13

4370.59

4228.59

4381.94

4423.69

4254.59

4376.64

4218.15

4371.01

4518.37

5309.86

1

4556.06

4540.13

4559.39

4601.13

4560.32

4545.48

4520.74

4539.83

4560.54

4201.03

4520

15

4580.16

4659.8

4700.91

4787.46

4761.81

4573.28

4672.06

4567.21

4590.79

4234.33

4545.55

4814.82

 

Triple Density Similarity Matrix: W = T28 (12,12)

28

18

6

30

16

3

9

10

17

13

1

15

28

69733.9

18

53988.0

53963.4

6

62830.3

53355.0

62774.1

30

67633.7

53959.7

63238.7

67607.0

16

53641.1

53730.0

53097.5

53690.8

53650.2

3

54198.1

53975.3

53370.2

54045.9

53688.1

54179.4

9

53302.4

53342.7

53219.8

53384.6

53188.4

53249.6

53244.8

10

53805.9

53719.7

53005.0

53607.9

53430.1

53844.5

53031.2

53773.2

17

54060.6

53889.5

53203.7

53883.1

53638.9

53999.5

53119.9

53749.8

54674.0

13

38426.3

38265.9

37696.8

38295.4

38004.2

38401.6

37564.1

38167.1

38334.9

38347.1

1

53971.7

53902.0

53179.3

53832.0

53632.5

53996.7

53165.3

53765.4

53924.4

38307.2

53944.6

15

53623.7

53705.7

53000.4

53572.8

53577.3

53705.5

53115.0

53476.8

53659.2

38009.7

53670.9

53590.7

 

Triple Density Similarity Matrix: W = T18 (12,12)

28

18

6

30

16

3

9

10

17

13

1

15

28

53976.9

18

53977.3

56184.9

6

53355.5

54439.4

54806.2

30

53961.4

54386.7

53740.8

55024.5

16

53730.5

55233.7

53618.8

54649.9

56512.0

3

53980.0

54949.8

53451.3

54093.5

54747.9

54953.9

9

53343.0

54906.0

54328.9

53723.2

54432.1

54140.2

55110.8

10

53722.6

54731.2

53135.0

53748.1

54513.4

54720.2

53948.7

54725.1

17

53896.0

54873.7

53308.1

53969.4

54707.4

54844.2

53998.0

54655.8

54912.3

13

38267.7

39249.0

37803.8

38388.4

39103.2

39247.0

38504.2

39060.4

39197.7

39200.1

1

53906.7

54939.8

53333.5

54002.6

54753.0

54905.0

54094.3

54743.8

54848.6

39222.1

54936.0

15

53705.9

55041.6

53418.7

53918.2

54908.1

54757.0

54347.5

54573.8

54726.6

39087.0

54794.3

55243.0

 

Triple Density Similarity Matrix: W = T06 (12,12)

28

18

6

30

16

3

9

10

17

13

1

15

28

62769.2

18

53353.7

54408.9

6

62835.8

54819.0

72663.5

30

63238.6

53772.6

65665.1

66186.4

16

53096.2

53622.4

53652.6

53828.3

54189.9

3

53368.1

53441.5

53503.3

53573.8

53226.2

53460.4

9

53218.8

54310.8

56352.6

53697.1

53561.4

53255.7

56325.7

10

53005.5

53138.9

53039.1

53097.0

52916.3

53095.1

52984.5

52976.1

17

53212.7

53302.5

53272.8

53386.5

53124.2

53257.3

53076.5

52971.4

53797.1

13

37695.8

37802.1

37834.2

37914.1

37577.4

37778.2

37625.6

37487.5

37687.1

37661.4

1

53170.9

53350.9

53242.9

53361.9

53144.1

53297.2

53135.2

53004.2

53162.7

37652.0

53198.5

15

53001.3

53427.7

53433.7

53274.6

53261.3

53164.7

53462.4

52885.5

53068.7

37527.7

53104.5

53531.7

 

Triple Density Similarity Matrix: W = T30 (12,12)

28

18

6

30

16

3

9

10

17

13

1

15

28

67562.2

18

53962.1

54380.8

6

63237.0

53767.8

65658.2

30

67677.0

55036.0

66194.3

854744.0

16

53691.0

54653.6

53824.6

836167.0

834760.0

3

54048.4

54092.7

53579.0

54241.6

53870.9

54171.5

9

53386.2

53717.7

53699.5

54329.4

53870.3

53446.4

53765.4

10

53606.4

53747.3

53098.2

53705.0

53532.6

53753.4

53162.6

53630.5

17

53886.7

53969.7

53389.0

789520.0

789653.0

6728.6

6675.1

6583.8

788746.0

13

38309.2

38399.4

37914.0

38497.2

38194.9

38428.0

37813.5

38116.3

6724.3

38356.9

1

53833.6

54003.1

53342.2

53996.5

53802.3

53984.5

53357.1

53676.9

6695.2

38319.4

53924.5

15

53579.7

53917.4

53277.6

54584.0

54232.0

53786.7

53404.9

53476.5

6788.5

38095.8

53743.0

53827.1

 

Triple Density Similarity Matrix: W = T16 (12,12)

28

18

6

30

16

3

9

10

17

13

1

15

28

53613.8

18

53732.2

55230.3

6

53097.2

53612.0

53635.8

30

53690.6

54646.6

53819.8

834775.0

16

53680.1

56563.5

54203.3

836168.0

840089.0

3

53691.3

54743.3

53243.0

53830.2

54742.4

54688.8

9

53184.1

54439.0

53566.4

53866.8

55081.3

54036.5

54539.0

10

53425.3

54516.0

52917.9

53533.3

54486.0

54446.8

53816.5

54413.5

17

53639.0

54699.6

53135.5

789660.0

791348.0

7514.7

7462.2

7504.4

790922.0

13

38003.2

39100.9

37621.4

38197.5

39106.4

39044.4

38448.8

38877.3

7529.6

38997.9

1

53633.6

54752.4

53158.0

53803.7

54763.8

54667.3

54005.9

54485.1

7575.6

39043.3

54704.0

15

53577.1

54900.7

53261.2

54231.7

55853.4

54680.3

54301.0

54468.0

7815.9

39037.0

54730.6

55072.9

 

Triple Density Similarity Matrix: W = T03 (12,12)

28

18

6

30

16

3

9

10

17

13

1

15

28

54190.2

18

53983.1

54948.1

6

53373.9

53452.9

53476.6

30

54047.8

54093.4

53594.9

54225.5

16

53690.3

54749.3

53244.7

53873.8

54728.1

3

54187.8

54955.0

53486.3

54185.7

54703.1

61855.0

9

53248.0

54134.6

53240.9

53450.0

54028.2

54035.2

54007.9

10

53846.7

54723.1

53110.1

53774.9

54463.7

55712.3

53835.6

55413.2

17

54002.0

54844.3

53264.9

6728.3

7515.0

55053.0

53870.2

54790.4

55851.3

13

38406.9

39242.1

37778.3

38425.4

39047.4

39982.4

38376.1

39409.7

39372.8

39726.0

1

54000.3

54904.9

53290.3

53995.2

54671.8

55011.8

53960.6

54830.4

54919.8

39316.0

55003.2

15

53703.6

54754.4

53160.4

53785.4

54675.1

54757.0

53984.9

54559.7

54696.9

39090.4

54757.4

54748.8

 

Triple Density Similarity Matrix: W = T09 (12,12)

28

18

6

30

16

3

9

10

17

13

1

15

28

53256.0

18

53342.4

54858.3

6

53216.4

54337.9

56342.1

30

53386.3

53723.9

53707.7

54302.2

16

53187.3

54437.1

53566.5

53868.9

55066.8

3

53249.5

54105.1

53251.9

53453.4

54035.4

54011.1

9

53290.0

55143.1

56335.2

53790.8

54554.7

54033.5

58008.5

10

53044.6

53947.9

52979.0

53166.6

53808.9

53837.0

53838.1

53796.9

17

53122.2

54008.8

53075.6

6675.1

7462.1

53869.0

53845.0

53709.5

53853.5

13

37591.3

38505.4

37622.7

37795.6

38447.5

38380.9

38404.2

38226.8

38302.5

38280.9

1

53165.4

54090.6

53137.9

53352.6

53997.6

53957.1

53960.2

53816.2

53845.9

38332.2

53929.5

15

53116.8

54356.5

53463.4

53409.7

54301.4

53986.9

54544.0

53807.9

53895.4

38378.7

53984.9

54676.3

 

Triple Density Similarity Matrix: W = T10 (12,12)

28

18

6

30

16

3

9

10

17

13

1

15

28

53784.9

18

53719.7

54722.7

6

53007.2

53139.7

52990.1

30

53615.3

53739.9

53129.7

53681.6

16

53428.1

54515.9

52921.3

53532.8

54455.0

3

53840.2

54722.5

53112.7

53767.0

54457.2

55704.5

9

53035.6

53948.5

52936.4

53163.1

53799.2

53839.4

53797.0

10

53797.2

54733.7

53025.6

53672.0

54447.6

55435.9

53839.6

58008.6

17

53756.4

54656.9

52970.9

6583.8

7504.5

54790.1

53715.9

54917.6

55433.7

13

38159.7

39048.7

37473.5

38114.3

38878.9

39390.2

38229.1

39771.6

39255.7

39719.9

1

53762.0

54741.3

53018.9

53690.9

54496.9

54828.1

53823.5

54901.7

54787.7

39193.5

54893.5

15

53474.1

54568.3

52876.1

53470.9

54456.6

54563.3

53796.9

54595.2

54542.8

38936.2

54628.9

54571.7

 

Triple Density Similarity Matrix: W = T17 (12,12)

28

18

6

30

16

3

9

10

17

13

1

15

28

54054.6

18

53896.0

54868.3

6

53213.3

53315.8

53248.6

30

53887.0

53970.7

53386.9

788939.0

16

53639.7

54701.4

53134.8

789656.0

791136.0

3

54003.8

54843.5

53266.2

6728.6

7515.1

55049.4

9

53121.0

54007.8

53044.7

6675.2

7462.2

53872.5

53811.7

10

53754.6

54655.8

52980.7

6583.9

7504.4

54790.3

53717.8

54905.3

17

54680.1

54916.7

53820.6

789329.0

791132.0

55856.7

53885.2

55448.0

840089.0

13

38337.4

39201.1

37681.0

6724.4

7529.4

39371.2

38313.0

39256.6

40571.7

39737.1

1

53930.9

54846.1

53173.4

6695.1

7575.7

54920.1

53845.9

54789.3

55014.7

39305.2

54961.6

15

53663.3

54730.8

53065.9

6788.3

7815.9

54697.4

53895.5

54545.2

54817.5

39076.9

54749.2

54771.1

 

Triple Density Similarity Matrix: W = T13 (12,12)

28

18

6

30

16

3

9

10

17

13

1

15

28

38351.0

18

38272.0

39197.8

6

37697.5

37803.2

37669.3

30

38307.3

38389.6

37909.6

38402.5

16

37999.7

39101.8

37608.8

38194.8

39040.7

3

38409.9

39244.1

37778.6

38432.1

39050.3

39923.1

9

37599.5

38503.9

37625.9

37813.3

38448.4

38385.3

38281.0

10

38163.0

39060.9

37487.7

38126.7

38879.8

39409.4

38229.2

39703.9

17

38337.7

39197.2

37687.5

6724.2

7529.5

39375.8

38312.9

39255.6

40523.0

13

38429.8

39250.3

37824.1

38436.3

39063.4

39791.4

38409.4

39788.9

39777.9

71556.9

1

38281.8

39224.0

37659.2

38279.0

39047.3

39324.9

38340.0

39193.2

39306.0

39350.5

39303.6

15

38007.3

39093.9

37494.3

38110.7

39042.6

39089.9

38377.5

38957.0

39076.3

39109.5

39116.2

39048.7

 

Triple Density Similarity Matrix: W = T01 (12,12)

28

18

6

30

16

3

9

10

17

13

1

15

28

53960.9

18

53906.2

54938.6

6

53180.1

53342.6

53218.9

30

53832.8

54003.4

53363.2

53981.7

16

53636.0

54755.3

53155.5

53801.6

54750.1

3

53999.0

54905.2

53296.2

53995.8

54667.0

55011.8

9

53163.9

54098.5

53138.8

53354.6

53997.3

53957.2

53934.5

10

53770.6

54743.8

53019.5

53696.4

54498.2

54831.2

53822.5

54898.5

17

53928.3

54848.6

53169.4

6695.0

7575.4

54920.3

53845.9

54786.9

55008.8

13

38299.5

39224.8

37656.1

38314.0

39047.4

39318.6

38338.2

39188.0

39303.9

39308.6

1

53955.7

54937.2

53228.5

53935.9

54718.1

55003.4

53953.6

54896.3

54967.5

39339.5

55079.0

15

53673.8

54792.4

53098.6

53743.3

54726.9

54757.4

53978.4

54628.4

54748.9

39112.5

54836.1

54834.2

 

Triple Density Similarity Matrix: W = T15 (12,12)

28

18

6

30

16

3

9

10

17

13

1

15

28

53597.9

18

53706.8

55030.1

6

53001.1

53442.7

53424.0

30

53579.6

53913.9

53263.1

54576.4

16

53578.4

54908.9

53255.0

54227.0

55853.4

3

53702.9

54749.8

53168.7

53792.7

54677.3

54748.6

9

53115.5

54354.1

53450.7

53411.7

54301.2

53986.6

54517.0

10

53473.7

54574.0

52888.8

53489.1

54464.6

54562.9

53802.7

54567.9

17

53664.0

54730.5

53070.4

6788.1

7815.6

54694.5

53890.4

54530.1

54810.6

13

38009.7

39095.1

37530.1

38101.5

39038.6

39089.1

38378.7

38956.5

39077.0

39044.9

1

53672.4

54796.2

53104.5

53748.8

54733.7

54755.2

53985.3

54617.7

54747.9

39119.7

54825.5

15

53616.4

55248.2

53540.9

53835.6

55072.9

54759.3

54697.6

54593.7

54780.3

39111.2

54843.7

61855.0