Identification of new potential candidates to inhibit EGF via machine learning algorithm

Torabi, Mohammadreza; Yasami-Khiabani, Setayesh; Sardari, Soroush; Golkar, Majid; Pérez-Sánchez, Horacio; Ghasemi, Fahimeh

doi:10.1016/j.ejphar.2023.176176

Cited by 3 publications

(1 citation statement)

References 38 publications

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“…151 Salicylic acid and piperazine as repurposed drugs were identified to inhibit the EGF target via AI-based ML algorithms. 152 These successful examples of drug repurposing in cancer represented the potential use of AI for the discovery of drug targets. Besides, the DL model predicts drug responsiveness based on a large-scale drug screening assay data encompassing genomic profiles of human cancer cell lines and structural profiles of drugs.…”

Section: Repurposing In Cancermentioning

confidence: 99%

PDE5 inhibitors against cancer via mediating immune cells in tumor microenvironment: AI‐based approach for future drug repurposing exploration

Zhang,

Huang,

Feng

et al. 2024

Interdisciplinary Medicine

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Phosphodiesterase‐5 (PDE5) inhibitors are used clinically for the treatment of erectile dysfunction, pulmonary arterial hypertension, and other urological diseases. Emerging evidences have suggested the therapeutic capacity of PDE5 inhibitors as the repurposed drugs in oncology. However, the essential immune function of PDE5 inhibitors against cancer in tumor microenvironment (TME) remains unclear. This review aimed to summarize the recent advances regarding the repurposing of PDE5 inhibitors as anti‐cancer agents for cancer management to enhance the anti‐tumor immune response by mediating various immune cells, which included the myeloid‐derived suppressor cells, macrophages, T cells, fibroblasts, and natural killer cells in TME. Moreover, artificial intelligence (AI), as a new approach, is composed of traditional machine learning and deep learning methods and could be potentially used to identify the targets of immune cells in TME and predict the efficacy for repurposed drug toward malignancies. In summary, these endeavors provide novel insights into the comprehensive strategies for PDE5 inhibitors mediating immune cells against cancer and AI‐based approach for future drug repurposing exploration.

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Section: Repurposing In Cancermentioning

confidence: 99%

PDE5 inhibitors against cancer via mediating immune cells in tumor microenvironment: AI‐based approach for future drug repurposing exploration

Zhang,

Huang,

Feng

et al. 2024

Interdisciplinary Medicine

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Theoretical Investigation of Para‐Substituted Aniline Based Dendritic Architecture: In‐Silico ADMET, DFT, and Machine Learning Approach

Hemso,

Neikha,

Das

et al. 2024

ChemistrySelect

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Dendrimers are polymeric compounds which exhibit notable advantages, particularly in medicinal chemistry. The therapeutic potential of these molecular architectures can be screened through in silico method which facilitates the identification of the ones with the highest potential for further investigation. Here, we have reported the in silico investigation of a series of dendritic architecture based on para‐substituted aniline. Density functional theory (DFT) method was employed to optimize the structures and to analyze the quantum chemical parameters. The absorption, distribution, metabolism, excretion, and toxicity (ADMET) profiling was additionally assessed, which unveiled favorable drug‐like characteristics and moderate to good bioactivity across all compounds. Utilizing the drug‐likeness property in machine learning techniques, the potential for predicting novel drug‐like dendrimers was explored.

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Preparation, Characterization, DFT Calculations, biological evaluations and Molecular docking studies of benzimidazolium-based N-heterocyclic carbenes and selenium-adducts

Altaf,

Jamil,

Yaqoob

et al. 2025

Inorganica Chimica Acta

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Identification of new potential candidates to inhibit EGF via machine learning algorithm

Cited by 3 publications

References 38 publications

PDE5 inhibitors against cancer via mediating immune cells in tumor microenvironment: AI‐based approach for future drug repurposing exploration

PDE5 inhibitors against cancer via mediating immune cells in tumor microenvironment: AI‐based approach for future drug repurposing exploration

Theoretical Investigation of Para‐Substituted Aniline Based Dendritic Architecture: In‐Silico ADMET, DFT, and Machine Learning Approach

Preparation, Characterization, DFT Calculations, biological evaluations and Molecular docking studies of benzimidazolium-based N-heterocyclic carbenes and selenium-adducts

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