AIMC Topic: Dihydroorotate Dehydrogenase

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Accelerating drug discovery targeting dihydroorotate dehydrogenase using machine learning and generative AI approaches.

Computational biology and chemistry Apr 3, 2025
Dihydroorotate dehydrogenase (DHODH) is a key enzyme in pyrimidine biosynthesis, making it an attractive drug target for cancer, autoimmune diseases, and infections. Traditional DHODH inhibitor discovery is slow and costly. Our study integrated machi...
Humans Artificial Intelligence Machine Learning Molecular Docking Simulation Drug Discovery Molecular Structure Enzyme Inhibitors Dihydroorotate Dehydrogenase Oxidoreductases Acting on CH-CH Group Donors
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Development of a machine learning-based target-specific scoring function for structure-based binding affinity prediction for human dihydroorotate dehydrogenase inhibitors.

Journal of computational chemistry Sep 26, 2024
Human dihydroorotate dehydrogenase (hDHODH) is a flavin mononucleotide-dependent enzyme that can limit de novo pyrimidine synthesis, making it a therapeutic target for diseases such as autoimmune disorders and cancer. In this study, using the docking...
Humans Machine Learning Molecular Docking Simulation Protein Binding Molecular Structure Molecular Dynamics Simulation Ligands Enzyme Inhibitors Binding Sites Dihydroorotate Dehydrogenase Oxidoreductases Acting on CH-CH Group Donors
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A Novel Graph Neural Network Methodology to Investigate Dihydroorotate Dehydrogenase Inhibitors in Small Cell Lung Cancer.

Biomolecules Mar 23, 2021
Small cell lung cancer (SCLC) is a particularly aggressive tumor subtype, and dihydroorotate dehydrogenase (DHODH) has been demonstrated to be a therapeutic target for SCLC. Network pharmacology analysis and virtual screening were utilized to find ou...
Humans Neural Networks, Computer Machine Learning Algorithms Molecular Docking Simulation Small Cell Lung Carcinoma Dihydroorotate Dehydrogenase Oxidoreductases Acting on CH-CH Group Donors
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