AIMC Topic: Small Molecule Libraries

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GPCRSPACE: A New GPCR Real Expanded Library Based on Large Language Models Architecture and Positive Sample Machine Learning Strategies.

Journal of medicinal chemistry Sep 17, 2024
The quest for novel therapeutics targeting G protein-coupled receptors (GPCRs), essential in numerous physiological processes, is crucial in drug discovery. Despite the abundance of GPCR-targeting drugs, many receptors lack selective modulators, indi...
Receptors, G-Protein-Coupled Small Molecule Libraries Machine Learning Drug Discovery Humans
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A Machine Learning Method for RNA-Small Molecule Binding Preference Prediction.

Journal of chemical information and modeling Sep 12, 2024
The interaction between RNA and small molecules is crucial in various biological functions. Identifying molecules targeting RNA is essential for the inhibitor design and RNA-related studies. However, traditional methods focus on learning RNA sequence...
Machine Learning Models, Molecular RNA Nucleic Acid Conformation Small Molecule Libraries
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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 ...
Humans Artificial Intelligence Computer Simulation Small Molecule Libraries Boron Compounds Boron Boron Neutron Capture Therapy Molecular Structure Molecular Dynamics Simulation Ligands Neoplasms Molecular Docking Simulation
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An artificial intelligence accelerated virtual screening platform for drug discovery.

Nature communications Sep 5, 2024
Structure-based virtual screening is a key tool in early drug discovery, with growing interest in the screening of multi-billion chemical compound libraries. However, the success of virtual screening crucially depends on the accuracy of the binding p...
Drug Discovery Protein Binding Drug Evaluation, Preclinical Artificial Intelligence Molecular Docking Simulation Ubiquitin-Protein Ligases Small Molecule Libraries NAV1.7 Voltage-Gated Sodium Channel Ligands Crystallography, X-Ray Humans
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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...
Molecular Structure Protein Binding Machine Learning Ligands Proteins Binding Sites Algorithms Protein Conformation Models, Molecular Small Molecule Libraries
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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...
Animals Drug Discovery Deep Learning Schistosomiasis Humans Schistosoma Neural Networks, Computer Schistosomicides Molecular Structure Small Molecule Libraries
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Novel molecular inhibitor design for Plasmodium falciparum Lactate dehydrogenase enzyme using machine learning generated library of diverse compounds.

Molecular diversity Aug 20, 2024
Generative machine learning models offer a novel strategy for chemogenomics and de novo drug design, allowing researchers to streamline their exploration of the chemical space and concentrate on specific regions of interest. In cases with limited inh...
L-Lactate Dehydrogenase Small Molecule Libraries Plasmodium falciparum Antimalarials Enzyme Inhibitors Machine Learning Drug Design
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Perspectives on current approaches to virtual screening in drug discovery.

Expert opinion on drug discovery Aug 12, 2024
INTRODUCTION: For the past two decades, virtual screening (VS) has been an efficient hit finding approach for drug discovery. Today, billions of commercially accessible compounds are routinely screened, and many successful examples of VS have been re...
Machine Learning Drug Design Humans Small Molecule Libraries Drug Discovery High-Throughput Screening Assays
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MultiModRLBP: A Deep Learning Approach for Multi-Modal RNA-Small Molecule Ligand Binding Sites Prediction.

IEEE journal of biomedical and health informatics Aug 6, 2024
This study aims to tackle the intricate challenge of predicting RNA-small molecule binding sites to explore the potential value in the field of RNA drug targets. To address this challenge, we propose the MultiModRLBP method, which integrates multi-mo...
Binding Sites Small Molecule Libraries RNA Ligands Nucleic Acid Conformation Deep Learning Computational Biology Algorithms
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Generative artificial intelligence for small molecule drug design.

Current opinion in biotechnology Aug 5, 2024
In recent years, the rapid advancement of generative artificial intelligence (GenAI) has revolutionized the landscape of drug design, offering innovative solutions to potentially expedite the discovery of novel therapeutics. GenAI encompasses algorit...
Algorithms Drug Design Humans Small Molecule Libraries Artificial Intelligence Drug Discovery
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