Binary quantitative activity-activity relationship (QAAR) studies to explore selective HDAC8 inhibitors: In light of mathematical models, DFT-based calculation and molecular dynamic simulation studies

Amin, Sk. Abdul; Kumar, Janish; Khatun, Samima; Das, Sanjib; Qureshi, Insaf Ahmed; Jha, Tarun; Gayen, Shovanlal

doi:10.1016/j.molstruc.2022.132833

Cited by 11 publications

(1 citation statement)

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“…In contrast, FCFPs focus on capturing functional class information, reflecting the pharmacophore roles of atoms. Both ECFPs and FCFPs are highly customizable and have been widely adopted for various scientific applications [ 38 – 39 ]. The molecules from the training set were used for constructing the model, and the molecules from the test set were used for the validation.…”

Section: Methodsmentioning

confidence: 99%

Identification of structural features of surface modifiers in engineered nanostructured metal oxides regarding cell uptake through ML-based classification

Dasgupta,

Das,

Das

et al. 2024

Beilstein J. Nanotechnol.

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Nanoparticles (NPs) are considered as versatile tools in various fields including medicine, electronics, and environmental science. Understanding the structural aspects of surface modifiers in nanoparticles that govern their cellular uptake is crucial for optimizing their efficacy and minimizing potential cytotoxicity. The cellular uptake is influenced by multiple factors, namely, size, shape, and surface charge of NPs, as well as their surface functionalization. In the current study, classification-based ML models (i.e., Bayesian classification, random forest, support vector classifier, and linear discriminant analysis) have been developed to identify the features/fingerprints that significantly contribute to the cellular uptake of ENMOs in multiple cell types, including pancreatic cancer cells (PaCa2), human endothelial cells (HUVEC), and human macrophage cells (U937). The best models have been identified for each cell type and analyzed to detect the structural fingerprints/features governing the cellular uptake of ENMOs. The study will direct scientists in the design of ENMOs of higher cellular uptake efficiency for better therapeutic response.

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Section: Methodsmentioning

confidence: 99%