A FUZZY GRAPHICAL APPROACH TO MODELLING CHEMICAL INTERACTIONS
DOI:
https://doi.org/10.29121/shodhkosh.v4.i2.2023.1637Keywords:
Fuzzy Graphical Modelling, Chemical Interactions, Acetone-Iodine Reaction, Imatinib-BCR-ABL Interaction, Fuzzy Logic, Membership Functions, Drug-Protein Binding, Uncertainty Handling, Non-Linear RelationshipsAbstract [English]
Chemical interactions are central to many scientific and industrial processes, yet conventional modelling methods can struggle to sufficiently represent the complexity of these interactions or their intrinsic uncertainty. Appearing in: Kobi Gal and Stuart Russell, Logical Bayesian Networks. This model is exemplified through two case studies, the reaction of acetone and iodine in acidic medium, as well as a receptor-ligand system containing Imatinib and BCR-ABL protein; this demonstrates that it can reproduce pertinent properties of chemical reactions. The predictive power of the fuzzy graphical model on reaction outcomes and on interaction strengths provides information about sensitivity and non-linear behavior in such systems. The model is shown to outperform traditional methods in terms of uncertainty handling and flexibility. It also discusses challenges like data quality and rule definition, improvements of the model that can help understand more complex chemical systems (e.g. drug discovery).
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Copyright (c) 2023 Yogeesh N, Ramesha M S, Ayesha Siddekh, Vasanthakumari T N, Lingaraju
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