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Protox Therapeutics machine learning
Machine Learning, supplied by Protox Therapeutics, used in various techniques. Bioz Stars score: 86/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/machine+learning/across+endpoints+ii+learning+low+machine+models+multiple+predicted+protox+risk+toxicity/pm42288802-44-29-14
Average 86 stars, based on 1 article reviews
machine learning - by Bioz Stars, 2026-10
86/100 stars

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other:

Article Title: In silico evaluation of (benzo)chromeno[3,4-c]pyridine derivative as dual EGFR/HER2 inhibitors for non-small cell lung cancer
Article Snippet: Toxicity endpoints were predicted using Protox-II (version 3.0) .

Article Title: Exploration of network-based, machine learning, MD simulations, and MM/GBSA approaches revealed luteolin from Gynura procumbens as key inhibitor of MMP9 in NSCLC.
Article Snippet: The primary leading reason for cancer death is non-small-cell lung cancer (NSCLC) still up to date globally.. Even with today’s advanced technology, it has very limited successful treatment options and very low survival rates.. The intricate molecular pathogenesis of NSCLC, involving the dysregulation of PI3K-AKT and EGFR biological pathways, requires novel multi-targeted approaches.

Formulation:

Article Title: Identification of polyphenols as novel neuropilin-1 cendR pocket inhibitors to block SARS-CoV-2 entry and enhance variant resistance.
Article Snippet: Molecular dynamics simulations over 100 ns using Desmond indicated moderate complex stability (RMSD: 0.6–3.8 Å; RMSF <0.5 Å at binding site). .. ADMET-Tox profiling via SwissADME and ProTox-II revealed drug-like properties, including high gastrointestinal absorption (>70% for leads) and low toxicity (classes 4–5), though 6”-Oacetyldaidzin shows limited bioavailability due to its high H-bond acceptor count (10) and large size, suggesting need for formulation optimization. ..

Drug discovery:

Article Title: In silico screening for safe and potent essential oils against mosquito neural targets.
Article Snippet: .. 2.2 Toxicity Prediction Toxicity profiles for all curated phytochemical compounds were predicted using the ProTox-3.0 [12] web server, an advanced in silico platform for smallmolecule toxicity assessment based on machine learning and chemical similarity modeling. .. Canonical SMILES structures for all compounds were retrieved from PubChem [13] and submitted to ProTox-3.0 for toxicity prediction.

In Silico:

Article Title: In silico screening for safe and potent essential oils against mosquito neural targets.
Article Snippet: .. 2.2 Toxicity Prediction Toxicity profiles for all curated phytochemical compounds were predicted using the ProTox-3.0 [12] web server, an advanced in silico platform for smallmolecule toxicity assessment based on machine learning and chemical similarity modeling. .. Canonical SMILES structures for all compounds were retrieved from PubChem [13] and submitted to ProTox-3.0 for toxicity prediction.

Synthesized:

Article Title: Exploration of a Novel Thiadiazole Derivative: Design, Synthesis, Biological Evaluation (In Vitro and in Silico), and DFT Studies.
Article Snippet: 1 Department of Pharmaceutical Chemistry, College of Pharmacy, Prince Sattam bin Abdulaziz University, Al-Kharj, Saudi Arabia 2 Department of Physics, Vel Tech High Tech Dr.Rangarajan Dr.Sakunthala Engineering College, Avadi, Chennai 600 062, Tamil Nadu, India 3 Department of Pharmaceutical Chemistry, Faculty of Medicine and Health Sciences, SRM College of Pharmacy, SRM Institute of Science and Technology, Kattankulathur, Chengalpattu 603203, Tamil Nadu, India 4 Department of Electrical and Electronics Engineering, Vel Tech Multi Tech Dr.Rangarajan Dr.Sakunthala Engineering College, Avadi, Chennai, India 5 Department of Chemistry, College of Science and Humanities in Al-Kharj, Prince Sattam bin Abdulaziz University, Al-Kharj, Saudi Arabia 6 Laboratory of Organic & Physical Chemistry, Applied Bioorganic Chemistry Team, Faculty of Sciences, Ibn Zohr University, Agadir, Morocco 7 Department of Chemistry, Faculty of Science, Islamic University of Madinah, Madinah 42351, Saudi Arabia Abstract In this study, we describe the stepwise synthesis and thorough structural elucidation of a newly designed thiadiazolebased hybrid molecule, referred to as compound 5.. Its chemical framework was confirmed through an array of spectroscopic analyses, including 1H and 13C-NMR, infrared spectroscopy, and HRMS, ensuring a reliable structural validation.. By using density functional theory optimized geometry and vibratinoal frequencies were computed.

Toxicity:

Article Title: Exploration of a Novel Thiadiazole Derivative: Design, Synthesis, Biological Evaluation (In Vitro and in Silico), and DFT Studies.
Article Snippet: 1 Department of Pharmaceutical Chemistry, College of Pharmacy, Prince Sattam bin Abdulaziz University, Al-Kharj, Saudi Arabia 2 Department of Physics, Vel Tech High Tech Dr.Rangarajan Dr.Sakunthala Engineering College, Avadi, Chennai 600 062, Tamil Nadu, India 3 Department of Pharmaceutical Chemistry, Faculty of Medicine and Health Sciences, SRM College of Pharmacy, SRM Institute of Science and Technology, Kattankulathur, Chengalpattu 603203, Tamil Nadu, India 4 Department of Electrical and Electronics Engineering, Vel Tech Multi Tech Dr.Rangarajan Dr.Sakunthala Engineering College, Avadi, Chennai, India 5 Department of Chemistry, College of Science and Humanities in Al-Kharj, Prince Sattam bin Abdulaziz University, Al-Kharj, Saudi Arabia 6 Laboratory of Organic & Physical Chemistry, Applied Bioorganic Chemistry Team, Faculty of Sciences, Ibn Zohr University, Agadir, Morocco 7 Department of Chemistry, Faculty of Science, Islamic University of Madinah, Madinah 42351, Saudi Arabia Abstract In this study, we describe the stepwise synthesis and thorough structural elucidation of a newly designed thiadiazolebased hybrid molecule, referred to as compound 5.. Its chemical framework was confirmed through an array of spectroscopic analyses, including 1H and 13C-NMR, infrared spectroscopy, and HRMS, ensuring a reliable structural validation.. By using density functional theory optimized geometry and vibratinoal frequencies were computed.



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