AIMC Topic: Topoisomerase I Inhibitors

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Small Molecule Inhibitors of Topoisomerase I Identified by Machine Learning and In Vitro Assays.

International journal of molecular sciences Nov 15, 2024
Tuberculosis (TB) caused by is a leading infectious cause of death globally. The treatment of patients becomes much more difficult for the increasingly common multi-drug resistant TB. Topoisomerase I is essential for the viability of and has been v...
Antitubercular Agents Mycobacterium tuberculosis Machine Learning Molecular Docking Simulation Small Molecule Libraries DNA Topoisomerases, Type I Topoisomerase I Inhibitors High-Throughput Screening Assays Binding Sites Humans
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Machine Learning Models Combined with Virtual Screening and Molecular Docking to Predict Human Topoisomerase I Inhibitors.

Molecules (Basel, Switzerland) Jun 4, 2019
In this work, random forest (RF), support vector machine, k-nearest neighbor and C4.5 decision tree, were used to establish classification models for predicting whether an unknown molecule is an inhibitor of human topoisomerase I (Top1) protein. All ...
Algorithms Computer Simulation Humans Machine Learning Molecular Dynamics Simulation Quantitative Structure-Activity Relationship Topoisomerase I Inhibitors ROC Curve Molecular Structure Reproducibility of Results Molecular Docking Simulation
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Prediction of irinotecan toxicity in metastatic colorectal cancer patients based on machine learning models with pharmacokinetic parameters.

Journal of pharmacological sciences May 4, 2019
Irinotecan (CPT-11) is a drug used against a wide variety of tumors, which can cause severe toxicity, possibly leading to the delay or suspension of the cycle, with the consequent impact on the prognosis of survival. The main goal of this work is to ...
Glucuronates Neutropenia Irinotecan Leucovorin Fluorouracil Leukopenia Camptothecin Topoisomerase I Inhibitors Oxaliplatin Models, Biological Diarrhea Antineoplastic Combined Chemotherapy Protocols Machine Learning Female Humans Forecasting Aged Colorectal Neoplasms Male Middle Aged
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Anticancer Drug Affects Metabolomic Profiles in Multicellular Spheroids: Studies Using Mass Spectrometry Imaging Combined with Machine Learning.

Analytical chemistry Apr 15, 2019
Multicellular spheroids (hereinafter referred to as spheroids) are 3D biological models. The metabolomic profiles inside spheroids provide crucial information reflecting the molecular phenotypes and microenvironment of cells. To study the influence o...
Spectrometry, Mass, Matrix-Assisted Laser Desorption-Ionization Irinotecan Colorectal Neoplasms Spheroids, Cellular HCT116 Cells Humans Topoisomerase I Inhibitors Metabolome Machine Learning
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Machine learning and docking models for Mycobacterium tuberculosis topoisomerase I.

Tuberculosis (Edinburgh, Scotland) Jan 20, 2017
There is a shortage of compounds that are directed towards new targets apart from those targeted by the FDA approved drugs used against Mycobacterium tuberculosis. Topoisomerase I (Mttopo I) is an essential mycobacterial enzyme and a promising target...
DNA Topoisomerases, Type I Mycobacterium tuberculosis Molecular Targeted Therapy Topoisomerase I Inhibitors Antitubercular Agents Molecular Docking Simulation Protein Conformation Humans Drug Design Structure-Activity Relationship Dose-Response Relationship, Drug Machine Learning Computer-Aided Design Mycobacterium smegmatis Bayes Theorem Tuberculosis
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