Future Prospects

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q-RASAR

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Abstract

The novel approaches of q-RA and q-RASAR appear to have much promise in quantitative predictions and data gap-filling with applications in drug design, materials science, and predictive toxicology. The similarity metrics and error considerations may be further refined, possibly with the application of sophistical machine learning approaches, for further development of this new field. More extensive applications of q-RA and q-RASAR in medicinal chemistry research may be rewarding for lead optimization and pharmacokinetic fine-tuning. These new approaches may also be applied in several other diverse fields like agriculture, food, nanosciences, etc.

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References

  1. Roy J, Roy K (2022) Nano-read-across predictions of toxicity of metal oxide engineered nanoparticles (MeOx ENPS) used in nanopesticides to BEAS-2B and RAW 264.7 cells. Nanotoxicology 16:629–644

    Article  CAS  PubMed  Google Scholar 

  2. Chatterjee M, Banerjee A, De P, Gajewicz-Skretna A, Roy K (2022) A novel quantitative read-across tool designed purposefully to fill the existing gaps in nanosafety data. Environ Sci Nano 9:189–203

    Article  CAS  Google Scholar 

  3. Gajewicz A, Jagiello K, Cronin MTD, Leszczynski J, Puzyn T (2017) Addressing a bottle neck for regulation of nanomaterials: quantitative read-across (Nano-QRA) algorithm for cases when only limited data is available. Environ Sci Nano 4:346–358

    Article  CAS  Google Scholar 

  4. Varsou DD, Afantitis A, Tsoumanis A, Papadiamantis A, Valsami-Jones E, Lynch I, Melagraki G (2020) Zeta-potential read-across model utilizing nanodescriptors extracted via the NanoXtract image analysis tool available on the Enalos nanoinformatics cloud platform. Small 16:1906588

    Article  CAS  Google Scholar 

  5. Banerjee A, Chatterjee M, De P, Roy K (2022) Quantitative predictions from chemical read-across and their confidence measures. Chemom Intell Lab Syst 227:104613

    Article  CAS  Google Scholar 

  6. Schultz TW, Richarz AN, Cronin MTD (2019) Assessing uncertainty in read-across: questions to evaluate toxicity predictions based on knowledge gained from case studies. Comput Toxicol 9:1–11

    Article  CAS  Google Scholar 

  7. Luechtefeld T, Marsh D, Rowlands C, Hartung T (2018) Machine learning of toxicological big data enables read-across structure activity relationships (RASAR) outperforming animal test reproducibility. Toxicol Sci 165:198–212

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  8. Banerjee A, Roy K (2023) Prediction-inspired intelligent training for the development of classification read-across structure–activity relationship (c-RASAR) models for organic skin sensitizers: assessment of classification error rate from novel similarity coefficients. Chem Res Toxicol 36:1518–1531

    Article  CAS  PubMed  Google Scholar 

  9. Banerjee A, Roy K (2023) Machine-learning-based similarity meets traditional QSAR: “q-RASAR” for the enhancement of the external predictivity and detection of prediction confidence outliers in an hERG toxicity dataset. Chemom Intell Lab Syst 237:104829

    Article  CAS  Google Scholar 

  10. Banerjee A, Roy K (2023) Read-across-based intelligent learning: development of a global q-RASAR model for the efficient quantitative predictions of skin sensitization potential of diverse organic chemicals. Environ Sci: Processes Impacts 25:1626–1644

    Article  CAS  Google Scholar 

  11. Kumar V, Banerjee A, Roy K (2024) Machine learning-based q-RASAR approach for the in silico identification of novel multi-target inhibitors against Alzheimer's disease. Chemom Intell Lab Syst 245:105049

    Google Scholar 

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Correspondence to Kunal Roy .

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Roy, K., Banerjee, A. (2024). Future Prospects. In: q-RASAR. SpringerBriefs in Molecular Science. Springer, Cham. https://doi.org/10.1007/978-3-031-52057-0_5

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