AIMC Topic: Molecular Structure

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Drugs from drugs: New chemical insights into a mature concept.

Drug discovery today Oct 22, 2024
Developing new drugs from marketed ones is a well-established and successful approach in drug discovery. We offer a unified view of this field, focusing on the new chemical aspects of the involved approaches: (a) chemical transformation of the origin...
Molecular Structure Pharmaceutical Preparations Prodrugs Humans Artificial Intelligence Drug Discovery Drug Repositioning
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Integration of 3D-QSAR, molecular docking, and machine learning techniques for rational design of nicotinamide-based SIRT2 inhibitors.

Computational biology and chemistry Oct 10, 2024
Selective inhibitors of sirtuin-2 (SIRT2) are increasingly recognized as potential therapeutics for cancer and neurodegenerative diseases. Derivatives of 5-((3-amidobenzyl)oxy)nicotinamides have been identified as some of the most potent and selectiv...
Humans Machine Learning Molecular Docking Simulation Sirtuin 2 Quantitative Structure-Activity Relationship Niacinamide Drug Design Molecular Structure Enzyme Inhibitors
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Wee1 inhibitor optimization through deep-learning-driven decision making.

European journal of medicinal chemistry Sep 29, 2024
Deep learning has gained increasing attention in recent years, yielding promising results in hit screening and molecular optimization. Herein, we employed an efficient strategy based on multiple deep learning techniques to optimize Wee1 inhibitors, w...
Cell Cycle Proteins Protein-Tyrosine Kinases Decision Making Drug Screening Assays, Antitumor Structure-Activity Relationship Molecular Structure Protein Kinase Inhibitors Cell Line, Tumor Cell Proliferation Dose-Response Relationship, Drug Humans Antineoplastic Agents Deep Learning
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Recursive dynamics of GspE through machine learning enabled identification of inhibitors.

Computational biology and chemistry Sep 28, 2024
Type II secretion System has been increasingly recognized as a key driver of virulence in many pathogenic bacteria including Achromobacter xylosoxidans. ATPase GspE is the powerhouse of the T2SS. It powers the entire secretion process by binding with...
Molecular Docking Simulation Microbial Sensitivity Tests Molecular Structure Molecular Dynamics Simulation Enzyme Inhibitors Adenosine Triphosphatases Machine Learning Anti-Bacterial Agents
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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...
Oxidoreductases Acting on CH-CH Group Donors Molecular Structure Molecular Dynamics Simulation Ligands Enzyme Inhibitors Binding Sites Dihydroorotate Dehydrogenase Machine Learning Molecular Docking Simulation Protein Binding Humans
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Environmentally Sustainable Detection of Arsenic using Convolutional Neural Networks and Imidazole-Based Organic Probes: Application in Food Samples and Arsenic Album.

Chemical research in toxicology Sep 12, 2024
Arsenic contamination poses a significant health risk, particularly when it infiltrates water supplies. While current detection methods offer precise analysis, they often involve complex instrumentation not suitable for field use. This study presents...
Food Contamination Food Analysis Imidazoles Neural Networks, Computer Colorimetry Molecular Structure Arsenic
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In silico assessments of the small molecular boron agents to pave the way for artificial intelligence-based boron neutron capture therapy.

European journal of medicinal chemistry Sep 6, 2024
Boron neutron capture therapy (BNCT) is a highly targeted, selective and effective technique to cure various types of cancers, with less harm to the healthy cells. In principle, BNCT treatment needs to distribute the boron (B) atoms inside the tumor ...
Artificial Intelligence Computer Simulation Neoplasms Humans Boron Neutron Capture Therapy Boron Ligands Small Molecule Libraries Boron Compounds Molecular Docking Simulation Molecular Structure Molecular Dynamics Simulation
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Innovative virtual screening of PD-L1 inhibitors: the synergy of molecular similarity, neural networks and GNINA docking.

Future medicinal chemistry Sep 4, 2024
Immune checkpoint inhibitors targeting PD-L1 are crucial in cancer research for preventing cancer cells from evading the immune system. This study developed a screening model combining ANN, molecular similarity, and GNINA 1.0 docking to target PD-L1...
Molecular Structure Drug Evaluation, Preclinical Molecular Docking Simulation Immune Checkpoint Inhibitors B7-H1 Antigen Humans Neural Networks, Computer
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Predicting the Binding of Small Molecules to Proteins through Invariant Representation of the Molecular Structure.

Journal of chemical information and modeling Aug 28, 2024
We present a computational scheme for predicting the ligands that bind to a pocket of a known structure. It is based on the generation of a general abstract representation of the molecules, which is invariant to rotations, translations, and permutati...
Protein Conformation Binding Sites Small Molecule Libraries Models, Molecular Molecular Structure Ligands Machine Learning Algorithms Protein Binding Proteins
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GNN-DDAS: Drug discovery for identifying anti-schistosome small molecules based on graph neural network.

Journal of computational chemistry Aug 27, 2024
Schistosomiasis is a tropical disease that poses a significant risk to hundreds of millions of people, yet often goes unnoticed. While praziquantel, a widely used anti-schistosome drug, has a low cost and a high cure rate, it has several drawbacks. T...
Schistosomicides Small Molecule Libraries Schistosomiasis Schistosoma Drug Discovery Deep Learning Molecular Structure Humans Neural Networks, Computer Animals
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