Q-RASAR
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The quantitative Read-Across Structure-Activity Relationship (q-RASAR) concept has been developed by the DTC Laboratory, Jadavpur University by merging Read-Across and QSAR. It is a statistical modeling approach that uses the similarity and error-based measures as descriptors in addition to the usual structural and physicochemical descriptors, and it has been shown to enhance the external predictivity of QSAR/QSPR models.[1]
The novel quantitative read-across structure-activity relationship (q-RASAR) approach combines the advantages of both QSAR and read-across, thus resulting in enhanced predictivity for the same level of chemical information used. This approach utilizes similarity-based considerations yet can generate simple, interpretable, and transferable models. This approach may be used for any type of structural and physicochemical descriptors and with any modeling algorithms.
The q-RASAR approach has been used by different research groups for different endpoints.[2][3][4][5] Among different RASAR descriptors, RA function, Average Similarity and gm (Banerjee-Roy concordance coefficient) have shown high importance in modeling in some studies.[5] In 2023, Banerjee-Roy similarity coefficients sm1 and sm2 have also been proposed to identify potential activity cliffs in a data set.[6] The q-RASAR approach has the potential in data gap filling in predictive toxicology, materials science, medicinal chemistry, food sciences, nano-sciences, agricultural sciences, etc.
A tutorial presentation on q-RASAR is available. Recently, the q-RASAR framework has been improved by its integration with the ARKA descriptors in QSAR.[7]
References
- ↑ Banerjee, Arkaprava; Roy, Kunal (October 2022). "First report of q-RASAR modeling toward an approach of easy interpretability and efficient transferability". Molecular Diversity 26 (5): 2847–2862. doi:10.1007/s11030-022-10478-6. PMID 35767129.
- ↑ Chen, Shuo; Sun, Guohui; Fan, Tengjiao; Li, Feifan; Xu, Yuancong; Zhang, Na; Zhao, Lijiao; Zhong, Rugang (June 2023). "Ecotoxicological QSAR study of fused/non-fused polycyclic aromatic hydrocarbons (FNFPAHs): Assessment and priority ranking of the acute toxicity to Pimephales promelas by QSAR and consensus modeling methods". Science of the Total Environment 876. doi:10.1016/j.scitotenv.2023.162736. PMID 36907405. Bibcode: 2023ScTEn.87662736C.
- ↑ Sobańska, Anna W. (July 2023). "In silico assessment of risks associated with pesticides exposure during pregnancy". Chemosphere 329. doi:10.1016/j.chemosphere.2023.138649. PMID 37043889. Bibcode: 2023Chmsp.32938649S.
- ↑ Yang, Lu; Tian, Ruya; Li, Zhoujing; Ma, Xiaomin; Wang, Hongyan; Sun, Wei (July 2023). "Data driven toxicity assessment of organic chemicals against Gammarus species using QSAR approach". Chemosphere 328. doi:10.1016/j.chemosphere.2023.138433. PMID 36963572. Bibcode: 2023Chmsp.32838433Y.
- ↑ 5.0 5.1 Banerjee, Arkaprava; Roy, Kunal (20 March 2023). "On Some Novel Similarity-Based Functions Used in the ML-Based q-RASAR Approach for Efficient Quantitative Predictions of Selected Toxicity End Points". Chemical Research in Toxicology 36 (3): 446–464. doi:10.1021/acs.chemrestox.2c00374. PMID 36811528.
- ↑ Banerjee, Arkaprava; Roy, Kunal (18 September 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". Chemical Research in Toxicology 36 (9): 1518–1531. doi:10.1021/acs.chemrestox.3c00155. PMID 37584642.
- ↑ Banerjee, Arkaprava; Roy, Kunal (2 April 2025). "The multiclass ARKA framework for developing improved q-RASAR models for environmental toxicity endpoints". Environmental Science: Processes Impacts. doi:10.1039/D5EM00068H. PMID 40227888.
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