AIMC Topic: Small Molecule Libraries

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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...
Topoisomerase I Inhibitors Small Molecule Libraries DNA Topoisomerases, Type I Molecular Docking Simulation Antitubercular Agents High-Throughput Screening Assays Binding Sites Mycobacterium tuberculosis Humans Machine Learning
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Small molecule inhibitors of IL-1R1/IL-1β interaction identified via transfer machine learning QSAR modelling.

International journal of biological macromolecules Nov 7, 2024
The human interleukin-1 receptor I (IL-1R1) is a cytokine receptor recognized by interleukin 1β (IL-1β), among other cytokines. Over activation of IL-1R1 has been implicated in various inflammatory conditions. This research aims to identify small-mol...
Receptors, Interleukin-1 Type I Quantitative Structure-Activity Relationship Small Molecule Libraries Machine Learning Molecular Docking Simulation Interleukin-1beta Molecular Dynamics Simulation Protein Binding Humans
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Challenges and Prospects of DNA-Encoded Library Data Interpretation.

Chemical reviews Nov 7, 2024
DNA-encoded library (DEL) technology is a powerful platform for the efficient identification of novel chemical matter in the early drug discovery process enabled by parallel screening of vast libraries of encoded small molecules through affinity sele...
Humans Machine Learning Small Molecule Libraries Gene Library Drug Discovery DNA
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Enhancing the Predictive Power of Machine Learning Models through a Chemical Space Complementary DEL Screening Strategy.

Journal of medicinal chemistry Oct 23, 2024
DNA-encoded library (DEL) technology is an effective method for small molecule drug discovery, enabling high-throughput screening against target proteins. While DEL screening produces extensive data, it can reveal complex patterns not easily recogniz...
Humans Cell Cycle Proteins Small Molecule Libraries Bromodomain Containing Proteins E1A-Associated p300 Protein Transcription Factors DNA High-Throughput Screening Assays Machine Learning Drug Discovery
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Towards novel small-molecule inhibitors blocking PD-1/PD-L1 pathway: From explainable machine learning models to molecular dynamics simulation.

International journal of biological macromolecules Oct 15, 2024
Molecular design of small-molecule inhibitors targeting programmed cell death-1 (PD-1)/programmed cell death ligand-1 (PD-L1) pathway has been recognized as an active research area by the clinical success of cancer immunotherapy. In recent years, usi...
Drug Design Humans Immune Checkpoint Inhibitors B7-H1 Antigen Machine Learning Ligands Molecular Docking Simulation Programmed Cell Death 1 Receptor Signal Transduction Small Molecule Libraries Molecular Dynamics Simulation
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Traversing chemical space with active deep learning for low-data drug discovery.

Nature computational science Sep 27, 2024
Deep learning is accelerating drug discovery. However, current approaches are often affected by limitations in the available data, in terms of either size or molecular diversity. Active deep learning has high potential for low-data drug discovery, as...
Deep Learning Humans Small Molecule Libraries Drug Discovery
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The Development and Application of KinomePro-DL: A Deep Learning Based Online Small Molecule Kinome Selectivity Profiling Prediction Platform.

Journal of chemical information and modeling Sep 25, 2024
Characterizing the kinome selectivity profiles of kinase inhibitors is essential in the early stages of novel small-molecule drug discovery. This characterization is critical for interpreting potential adverse events caused by off-target polypharmaco...
Humans Protein Kinases Small Molecule Libraries Drug Discovery Protein Kinase Inhibitors Deep Learning
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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...
Machine Learning Drug Discovery Receptors, G-Protein-Coupled Small Molecule Libraries 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...
Small Molecule Libraries Models, Molecular RNA Nucleic Acid Conformation Machine Learning
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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 ...
Molecular Docking Simulation Molecular Structure Ligands Small Molecule Libraries Boron Boron Compounds Artificial Intelligence Molecular Dynamics Simulation Boron Neutron Capture Therapy Computer Simulation Humans Neoplasms
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