In Silico Simulation of Impacts of Metal Nano-Oxides on Cell Viability in THP-1 Cells Based on the Correlation Weights of the Fragments of Molecular Structures and Codes of Experimental Conditions Represented by Means of Quasi-SMILES
Abstract
:1. Introduction
2. Results
2.1. Models
2.2. Mechanistic Interpretation
- I.
- Codes that have a positive value of the correlation weight in all runs. These are promoters of endpoint increase;
- II.
- Codes that have a negative value of the correlation weight in all runs. These are promoters of endpoint decrease;
- III.
- Codes that have both negative and positive values of the correlation weight in different optimization runs. These codes have an unclear role (one cannot classify these features as a promoter of endpoint increase or decrease).
2.3. Applicability Domain
3. Discussion
4. Materials and Methods
4.1. Data
4.2. Optimal Descriptor
4.3. Monte Carlo Method
5. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Set * | n | R2 | CCC | IIC | CII | Q2 | RMSE | F | |
---|---|---|---|---|---|---|---|---|---|
Split1 | A | 29 | 0.7094 | 0.8300 | 0.6843 | 0.8115 | 0.6683 | 19.6 | 66 |
NCW = 25 | P | 31 | 0.6104 | 0.6880 | 0.7323 | 0.7830 | 0.5186 | 21.5 | 45 |
C | 29 | 0.5656 | 0.7312 | 0.7500 | 0.7744 | 0.4437 | 12.9 | 35 | |
V | 31 | 0.7226 | - | - | - | - | 13.7 | ||
Split2 | A | 32 | 0.7602 | 0.8638 | 0.6782 | 0.8582 | 0.7179 | 17.6 | 95 |
NCW = 28 | P | 30 | 0.6793 | 0.7287 | 0.4444 | 0.8133 | 0.4913 | 16.2 | 59 |
C | 29 | 0.5281 | 0.6999 | 0.7261 | 0.8126 | 0.4225 | 14.5 | 30 | |
V | 29 | 0.8541 | - | - | - | - | 14.3 | ||
Split3 | A | 29 | 0.7751 | 0.8733 | 0.7153 | 0.8868 | 0.7434 | 18.1 | 93 |
NCW = 27 | P | 31 | 0.6325 | 0.6949 | 0.6134 | 0.7897 | 0.5575 | 23.2 | 50 |
C | 29 | 0.5639 | 0.5557 | 0.7509 | 0.8253 | 0.3264 | 13.5 | 35 | |
V | 31 | 0.7790 | - | - | - | - | 10.9 | ||
Split4 | A | 31 | 0.7035 | 0.8260 | 0.6907 | 0.8278 | 0.6678 | 21.5 | 69 |
NCW = 27 | P | 28 | 0.7345 | 0.1563 | 0.0408 | 0.8449 | 0.6879 | 31.8 | 72 |
C | 31 | 0.6849 | 0.8205 | 0.8275 | 0.8654 | 0.6012 | 12.6 | 63 | |
V | 30 | 0.7801 | - | - | - | - | 15.5 | ||
Split5 | A | 29 | 0.7065 | 0.8280 | 0.6829 | 0.8274 | 0.6571 | 18.9 | 65 |
NCW = 28 | P | 29 | 0.8444 | 0.7829 | 0.6637 | 0.9040 | 0.8239 | 20.9 | 146 |
C | 31 | 0.6057 | 0.6661 | 0.7779 | 0.8176 | 0.2765 | 11.8 | 45 | |
V | 31 | 0.8964 | - | - | - | - | 7.0 |
Split1 | Split2 | Split3 | Split4 | Split5 | |
---|---|---|---|---|---|
[Mn] | |||||
[Co] | |||||
[Cu] | - | - | - | ||
[Zn] | - | - | - | - | |
[c200,00] | - | - | - |
Set | ID | Quasi-SMILES | Experiment (%) | Calculation (%) |
---|---|---|---|---|
C | 1 | O=[Al]O[Al]=O[c25,00] | 102.7800 | 134.3224 |
V | 2 | O=[Al]O[Al]=O[c50,00] | 103.4400 | 126.9137 |
V | 3 | O=[Al]O[Al]=O[c100,00] | 99.8800 | 116.2402 |
A | 4 | O=[Al]O[Al]=O[c200,00] | 93.2600 | 109.9123 |
P | 5 | O=[Bi]O[Bi]=O[c25,00] | 98.6300 | 112.2648 |
A | 6 | O=[Bi]O[Bi]=O[c50,00] | 100.7300 | 104.8562 |
A | 7 | O=[Bi]O[Bi]=O[c100,00] | 99.6300 | 94.1827 |
A | 8 | O=[Bi]O[Bi]=O[c200,00] | 100.2600 | 87.8548 |
P | 9 | O=[Ge]=O[c25,00] | 97.8300 | 85.6033 |
P | 10 | O=[Ge]=O[c50,00] | 100.1900 | 78.1946 |
P | 11 | O=[Ge]=O[c100,00] | 99.5000 | 67.5211 |
P | 12 | O=[Ge]=O[c200,00] | 96.7000 | 61.1932 |
C | 13 | [Co]=O[c25,00] | 54.4100 | 52.4457 |
P | 14 | [Co]=O[c50,00] | 15.5500 | 45.0370 |
P | 15 | [Co]=O[c100,00] | 5.6600 | 34.3635 |
A | 16 | [Co]=O[c200,00] | 3.2600 | 28.0356 |
A | 17 | [Co]=O.O=[Co]O[Co]=O[c25,00] | 95.4400 | 61.3872 |
P | 18 | [Co]=O.O=[Co]O[Co]=O[c50,00] | 84.9300 | 53.9786 |
C | 19 | [Co]=O.O=[Co]O[Co]=O[c100,00] | 49.9600 | 43.3051 |
V | 20 | [Co]=O.O=[Co]O[Co]=O[c200,00] | 22.6500 | 36.9772 |
P | 21 | O=[Cr]O[Cr]=O[c25,00] | 101.7700 | 89.0326 |
P | 22 | O=[Cr]O[Cr]=O[c50,00] | 94.8500 | 81.6240 |
V | 23 | O=[Cr]O[Cr]=O[c100,00] | 65.8100 | 70.9505 |
C | 24 | O=[Cr]O[Cr]=O[c200,00] | 46.3600 | 64.6226 |
A | 25 | [Cu]=O[c25,00] | 99.1700 | 45.0965 |
V | 26 | [Cu]=O[c50,00] | 60.4100 | 37.6879 |
A | 27 | [Cu]=O[c100,00] | 19.8700 | 27.0144 |
P | 28 | [Cu]=O[c200,00] | 0.1000 | 20.6865 |
C | 29 | O=[Dy]O[Dy]=O[c25,00] | 97.6000 | 109.6235 |
A | 30 | O=[Dy]O[Dy]=O[c50,00] | 104.1500 | 102.2148 |
C | 31 | O=[Dy]O[Dy]=O[c100,00] | 95.0600 | 91.5413 |
V | 32 | O=[Dy]O[Dy]=O[c200,00] | 89.7000 | 85.2134 |
C | 33 | O=[Er]O[Er]=O[c25,00] | 100.1600 | 89.0326 |
V | 34 | O=[Er]O[Er]=O[c50,00] | 96.5800 | 81.6240 |
P | 35 | O=[Er]O[Er]=O[c100,00] | 95.1000 | 70.9505 |
P | 36 | O=[Er]O[Er]=O[c200,00] | 89.7400 | 64.6226 |
V | 37 | O=[Eu]O[Eu]=O[c25,00] | 99.4800 | 106.8651 |
P | 38 | O=[Eu]O[Eu]=O[c50,00] | 99.9800 | 99.4564 |
A | 39 | O=[Eu]O[Eu]=O[c100,00] | 95.7800 | 88.7829 |
V | 40 | O=[Eu]O[Eu]=O[c200,00] | 86.5300 | 82.4550 |
C | 41 | [Fe+3].[Fe+3].[O-2].[O-2].[O-2][c25,00] | 99.9200 | 108.3871 |
C | 42 | [Fe+3].[Fe+3].[O-2].[O-2].[O-2][c50,00] | 98.8800 | 100.9784 |
C | 43 | [Fe+3].[Fe+3].[O-2].[O-2].[O-2][c100,00] | 97.3700 | 90.3049 |
C | 44 | [Fe+3].[Fe+3].[O-2].[O-2].[O-2][c200,00] | 99.9200 | 83.9770 |
C | 45 | [Fe]=O.O=[Fe]O[Fe]=O[c25,00] | 95.6700 | 112.7077 |
P | 46 | [Fe]=O.O=[Fe]O[Fe]=O[c50,00] | 100.6200 | 105.2991 |
A | 47 | [Fe]=O.O=[Fe]O[Fe]=O[c100,00] | 97.5800 | 94.6256 |
C | 48 | [Fe]=O.O=[Fe]O[Fe]=O[c200,00] | 99.0300 | 88.2977 |
V | 49 | [Gd+3].[Gd+3].[O-2].[O-2].[O-2][c25,00] | 100.3700 | 108.3871 |
V | 50 | [Gd+3].[Gd+3].[O-2].[O-2].[O-2][c50,00] | 98.1200 | 100.9784 |
P | 51 | [Gd+3].[Gd+3].[O-2].[O-2].[O-2][c100,00] | 94.3400 | 90.3049 |
V | 52 | [Gd+3].[Gd+3].[O-2].[O-2].[O-2][c200,00] | 86.9100 | 83.9770 |
C | 53 | O=[Hf]=O[c25,00] | 100.2900 | 85.6033 |
P | 54 | O=[Hf]=O[c50,00] | 102.6100 | 78.1946 |
P | 55 | O=[Hf]=O[c100,00] | 101.7900 | 67.5211 |
P | 56 | O=[Hf]=O[c200,00] | 95.0000 | 61.1932 |
V | 57 | [In+3].[In+3].[O-2].[O-2].[O-2][c25,00] | 100.6200 | 106.6455 |
C | 58 | [In+3].[In+3].[O-2].[O-2].[O-2][c50,00] | 97.9200 | 99.2368 |
C | 59 | [In+3].[In+3].[O-2].[O-2].[O-2][c100,00] | 94.2200 | 88.5633 |
A | 60 | [In+3].[In+3].[O-2].[O-2].[O-2][c200,00] | 87.9600 | 82.2354 |
V | 61 | [La+3].[La+3].[O-2].[O-2].[O-2][c25,00] | 100.7500 | 108.3871 |
V | 62 | [La+3].[La+3].[O-2].[O-2].[O-2][c50,00] | 97.5400 | 100.9784 |
C | 63 | [La+3].[La+3].[O-2].[O-2].[O-2][c100,00] | 92.7000 | 90.3049 |
C | 64 | [La+3].[La+3].[O-2].[O-2].[O-2][c200,00] | 82.8000 | 83.9770 |
A | 65 | O=[Mn]=O[c25,00] | 48.8900 | 55.2509 |
A | 66 | O=[Mn]=O[c50,00] | 32.7700 | 47.8423 |
P | 67 | O=[Mn]=O[c100,00] | 22.0400 | 37.1688 |
A | 68 | O=[Mn]=O[c200,00] | 1.7500 | 30.8409 |
A | 69 | O=[Mn]O[Mn]=O[c25,00] | 54.9500 | 28.3280 |
A | 70 | O=[Mn]O[Mn]=O[c50,00] | 31.5800 | 20.9193 |
A | 71 | O=[Mn]O[Mn]=O[c100,00] | 11.1200 | 10.2458 |
V | 72 | O=[Mn]O[Mn]=O[c200,00] | 5.1400 | 3.9179 |
C | 73 | O=[Nd]O[Nd]=O[c25,00] | 100.2400 | 110.9428 |
A | 74 | O=[Nd]O[Nd]=O[c50,00] | 100.3200 | 103.5342 |
P | 75 | O=[Nd]O[Nd]=O[c100,00] | 95.3200 | 92.8607 |
P | 76 | O=[Nd]O[Nd]=O[c200,00] | 89.9300 | 86.5328 |
P | 77 | [O-2].[Ni+2][c25,00] | 103.3200 | 112.4964 |
A | 78 | [O-2].[Ni+2][c50,00] | 102.3000 | 105.0877 |
A | 79 | [O-2].[Ni+2][c100,00] | 99.7700 | 94.4142 |
A | 80 | [O-2].[Ni+2][c200,00] | 86.6000 | 88.0863 |
C | 81 | [Ni+3].[Ni+3].[O-2].[O-2].[O-2][c25,00] | 102.7800 | 96.5984 |
P | 82 | [Ni+3].[Ni+3].[O-2].[O-2].[O-2][c50,00] | 103.4400 | 89.1897 |
V | 83 | [Ni+3].[Ni+3].[O-2].[O-2].[O-2][c100,00] | 87.7500 | 78.5162 |
A | 84 | [Ni+3].[Ni+3].[O-2].[O-2].[O-2][c200,00] | 45.3300 | 72.1883 |
C | 85 | O=[Sb]O[Sb]=O[c25,00] | 99.7200 | 89.0326 |
P | 86 | O=[Sb]O[Sb]=O[c50,00] | 99.9100 | 81.6240 |
P | 87 | O=[Sb]O[Sb]=O[c100,00] | 99.6800 | 70.9505 |
P | 88 | O=[Sb]O[Sb]=O[c200,00] | 98.8300 | 64.6226 |
V | 89 | O=[Sm]O[Sm]=O[c25,00] | 99.6700 | 115.8481 |
A | 90 | O=[Sm]O[Sm]=O[c50,00] | 101.1200 | 108.4395 |
V | 91 | O=[Sm]O[Sm]=O[c100,00] | 94.0300 | 97.7660 |
V | 92 | O=[Sm]O[Sm]=O[c200,00] | 86.9700 | 91.4381 |
C | 93 | O=[Sn]=O[c25,00] | 98.8000 | 111.6224 |
C | 94 | O=[Sn]=O[c50,00] | 103.5400 | 104.2137 |
V | 95 | O=[Sn]=O[c100,00] | 98.7200 | 93.5402 |
A | 96 | O=[Sn]=O[c200,00] | 95.1500 | 87.2123 |
V | 97 | O=[Ti]=O[c25,00] | 101.2200 | 85.6033 |
V | 98 | O=[Ti]=O[c50,00] | 100.2700 | 78.1946 |
C | 99 | O=[Ti]=O[c100,00] | 99.2700 | 67.5211 |
V | 100 | O=[Ti]=O[c200,00] | 99.2300 | 61.1932 |
V | 101 | O=[W](=O)=O[c25,00] | 103.8200 | 102.0069 |
V | 102 | O=[W](=O)=O[c50,00] | 96.3200 | 94.5982 |
V | 103 | O=[W](=O)=O[c100,00] | 103.3000 | 83.9248 |
V | 104 | O=[W](=O)=O[c200,00] | 98.2600 | 77.5969 |
C | 105 | O=[Y]O[Y]=O[c25,00] | 97.7000 | 110.9296 |
V | 106 | O=[Y]O[Y]=O[c50,00] | 98.1200 | 103.5209 |
C | 107 | O=[Y]O[Y]=O[c100,00] | 92.8300 | 92.8474 |
A | 108 | O=[Y]O[Y]=O[c200,00] | 86.7300 | 86.5195 |
C | 109 | [O-2].[O-2].[O-2].[Yb+3].[Yb+3][c25,00] | 106.5900 | 108.3871 |
V | 110 | [O-2].[O-2].[O-2].[Yb+3].[Yb+3][c50,00] | 99.1900 | 100.9784 |
P | 111 | [O-2].[O-2].[O-2].[Yb+3].[Yb+3][c100,00] | 99.4400 | 90.3049 |
P | 112 | [O-2].[O-2].[O-2].[Yb+3].[Yb+3][c200,00] | 92.3800 | 83.9770 |
P | 113 | [Zn]=O[c25,00] | 91.8300 | 80.0461 |
A | 114 | [Zn]=O[c50,00] | 87.9600 | 72.6374 |
V | 115 | [Zn]=O[c100,00] | 47.6400 | 61.9639 |
A | 116 | [Zn]=O[c200,00] | 6.7600 | 55.6360 |
C | 117 | O=[Zr]=O[c25,00] | 99.6500 | 115.9612 |
C | 118 | O=[Zr]=O[c50,00] | 98.4900 | 108.5525 |
A | 119 | O=[Zr]=O[c100,00] | 101.0700 | 97.8790 |
P | 120 | O=[Zr]=O[c200,00] | 100.0200 | 91.5511 |
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Toropova, A.P.; Toropov, A.A.; Fjodorova, N. In Silico Simulation of Impacts of Metal Nano-Oxides on Cell Viability in THP-1 Cells Based on the Correlation Weights of the Fragments of Molecular Structures and Codes of Experimental Conditions Represented by Means of Quasi-SMILES. Int. J. Mol. Sci. 2023, 24, 2058. https://doi.org/10.3390/ijms24032058
Toropova AP, Toropov AA, Fjodorova N. In Silico Simulation of Impacts of Metal Nano-Oxides on Cell Viability in THP-1 Cells Based on the Correlation Weights of the Fragments of Molecular Structures and Codes of Experimental Conditions Represented by Means of Quasi-SMILES. International Journal of Molecular Sciences. 2023; 24(3):2058. https://doi.org/10.3390/ijms24032058
Chicago/Turabian StyleToropova, Alla P., Andrey A. Toropov, and Natalja Fjodorova. 2023. "In Silico Simulation of Impacts of Metal Nano-Oxides on Cell Viability in THP-1 Cells Based on the Correlation Weights of the Fragments of Molecular Structures and Codes of Experimental Conditions Represented by Means of Quasi-SMILES" International Journal of Molecular Sciences 24, no. 3: 2058. https://doi.org/10.3390/ijms24032058