Degree-Based Graph Entropy in Structure–Property Modeling
<p>Molecular graph representations of octanes.</p> "> Figure 2
<p>Linear fitting of <math display="inline"><semantics><msub><mi>I</mi><mrow><mi>d</mi><mo>,</mo><mn>2</mn></mrow></msub></semantics></math> with entropy and <math display="inline"><semantics><mrow><mi>H</mi><mi>V</mi><mi>A</mi><mi>P</mi></mrow></semantics></math> for octanes.</p> "> Figure 3
<p>Linear fitting of <math display="inline"><semantics><msub><mi>I</mi><mrow><mi>d</mi><mo>,</mo><mn>2</mn></mrow></msub></semantics></math> with <math display="inline"><semantics><mrow><mi>D</mi><mi>H</mi><mi>V</mi><mi>A</mi><mi>P</mi></mrow></semantics></math> and <math display="inline"><semantics><mrow><mi>A</mi><mi>F</mi></mrow></semantics></math> for octanes.</p> "> Figure 4
<p>Experimental vs. predicted <math display="inline"><semantics><mrow><mi>A</mi><mi>F</mi></mrow></semantics></math> and residual plot.</p> "> Figure 5
<p>Molecular graphs of benzenoid hydrocarbons.</p> "> Figure 6
<p>Linear fitting of <math display="inline"><semantics><msub><mi>I</mi><mrow><mi>d</mi><mo>,</mo><mn>2</mn></mrow></msub></semantics></math> with <math display="inline"><semantics><msub><mi>E</mi><mi>π</mi></msub></semantics></math> and BP for benzenoid hydrocarbons.</p> "> Figure 7
<p>Molecular graphs of some chemicals useful in drug preparation.</p> "> Figure 8
<p>Linear fitting of <math display="inline"><semantics><msub><mi>I</mi><mrow><mi>d</mi><mo>,</mo><mn>2</mn></mrow></msub></semantics></math> with BP and MR for some structures displayed in <a href="#entropy-25-01092-f007" class="html-fig">Figure 7</a>.</p> ">
Abstract
:1. Introduction
2. Application Potential of Entropy
3. Concluding Remarks
Author Contributions
Funding
Institutional Review Board Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Octanes | S | ||||
---|---|---|---|---|---|
C8:01 | 111.67 | 73.19 | 9.915 | 0.3979 | 1.9784 |
C8:02 | 109.84 | 70.3 | 9.484 | 0.3779 | 1.8338 |
C8:03 | 111.26 | 71.3 | 9.521 | 0.371 | 1.8337 |
C8:04 | 109.32 | 70.91 | 9.483 | 0.3715 | 1.8338 |
C8:05 | 109.43 | 71.7 | 9.476 | 0.3625 | 1.8338 |
C8:06 | 103.42 | 67.7 | 8.915 | 0.3394 | 1.5596 |
C8:07 | 108.02 | 70.2 | 9.272 | 0.3482 | 1.7132 |
C8:08 | 106.98 | 68.5 | 9.029 | 0.3442 | 1.7132 |
C8:09 | 105.72 | 68.6 | 9.051 | 0.3568 | 1.7132 |
C8:10 | 104.74 | 68.5 | 8.973 | 0.3225 | 1.5596 |
C8:11 | 106.59 | 70.2 | 9.316 | 0.3403 | 1.7132 |
C8:12 | 106.06 | 69.7 | 9.209 | 0.3324 | 1.7132 |
C8:13 | 101.48 | 69.3 | 9.081 | 0.3067 | 1.5596 |
C8:14 | 101.31 | 67.3 | 8.826 | 0.3008 | 1.4769 |
C8:15 | 104.09 | 64.87 | 8.402 | 0.3054 | 1.4769 |
C8:16 | 102.06 | 68.1 | 8.897 | 0.2932 | 1.4769 |
C8:17 | 102.39 | 68.37 | 9.014 | 0.3174 | 1.6118 |
C8:18 | 93.06 | 66.2 | 8.41 | 0.2552 | 1.3028 |
F | |||||||
---|---|---|---|---|---|---|---|
S | 0.954 | 0.953 | 0.942 | 0.636 | 0.909 | 0.923 | 0.953 |
0.886 | 0.872 | 0.728 | 0.271 | 0.928 | 0.932 | 0.812 | |
0.936 | 0.924 | 0.812 | 0.384 | 0.953 | 0.961 | 0.881 | |
0.973 | 0.965 | 0.986 | 0.733 | 0.901 | 0.929 | 0.995 |
Compounds | BP | Compounds | BP | ||||
---|---|---|---|---|---|---|---|
BHC1 | 2.2338 | 218 | 13.6832 | BHC12 | 3.0121 | 542 | 31.4251 |
BHC2 | 2.5603 | 338 | 19.4483 | BHC13 | 3.0096 | 535 | 30.9418 |
BHC3 | 2.5603 | 340 | 19.3137 | BHC14 | 3.0096 | 536 | 30.8805 |
BHC4 | 2.8094 | 431 | 25.1922 | BHC15 | 3.0096 | 531 | 30.8795 |
BHC5 | 2.8094 | 425 | 25.1012 | BHC16 | 3.0096 | 519 | 30.9432 |
BHC6 | 2.8094 | 429 | 25.2745 | BHC17 | 3.1021 | 590 | 34.5718 |
BHC7 | 2.8094 | 440 | 24.9308 | BHC18 | 3.0974 | 592 | 34.0646 |
BHC8 | 2.9146 | 496 | 28.222 | BHC19 | 3.097 | 596 | 33.1892 |
BHC9 | 2.9146 | 493 | 28.3361 | BHC20 | 3.0974 | 594 | 33.9542 |
BHC10 | 2.9146 | 497 | 28.2453 | BHC21 | 3.0974 | 595 | 34.0307 |
BHC11 | 3.0121 | 547 | 31.2529 |
F | |||||||
---|---|---|---|---|---|---|---|
BP | 0.988 | 0.979 | 0.975 | 0.987 | 0.996 | 0.997 | 0.988 |
0.993 | 0.985 | 0.982 | 0.992 | 0.999 | 0.999 | 0.993 |
Compounds | BP | MR | Compounds | BP | MR | ||
---|---|---|---|---|---|---|---|
Aminopterin | 782.27 | 114 | 3.2656 | Perfragilin A | 560.1 | 105.1 | 3.1628 |
Aspidostomide E | 798.8 | 116 | 3.0354 | Melatonin | 512.8 | 67.6 | 2.6596 |
Carmustine | 309.6 | 46.6 | 2.2456 | Minocycline | 803.3 | 116 | 3.1999 |
Caulibugulone E | 373 | 52.2 | 2.4413 | Podophyllotoxin | 431.5 | 63.6 | 2.5523 |
Convolutamine F | 629.9 | 130.1 | 3.2006 | Pterocellin B | 597.9 | 104.3 | 3.2134 |
Convolutamydine A | 387.7 | 73.8 | 2.4587 | Daunorubicin | 521.6 | 87.4 | 3.0304 |
Tambjamine K | 504.9 | 68.2 | 2.5088 | Convolutamide A | 728.2 | 136.6 | 3.3907 |
Deguelin | 770 | 130 | 3.3387 | Raloxifene | 391.7 | 76.6 | 2.784 |
F | |||||||
---|---|---|---|---|---|---|---|
BP | 0.869 | 0.835 | 0.834 | 0.862 | 0.885 | 0.874 | 0.866 |
MR | 0.888 | 0.818 | 0.83 | 0.894 | 0.899 | 0.947 | 0.891 |
F | |||||||
---|---|---|---|---|---|---|---|
0.576 | 0.939 | 0.96 | 0.944 | 0.992 | 0.683 | 0.994 |
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Mondal, S.; Das, K.C. Degree-Based Graph Entropy in Structure–Property Modeling. Entropy 2023, 25, 1092. https://doi.org/10.3390/e25071092
Mondal S, Das KC. Degree-Based Graph Entropy in Structure–Property Modeling. Entropy. 2023; 25(7):1092. https://doi.org/10.3390/e25071092
Chicago/Turabian StyleMondal, Sourav, and Kinkar Chandra Das. 2023. "Degree-Based Graph Entropy in Structure–Property Modeling" Entropy 25, no. 7: 1092. https://doi.org/10.3390/e25071092