AIMC Journal:
Journal of chemical information and modeling

Showing 251 to 260 of 934 articles

Prediction of Vacuum Ultraviolet/Ultraviolet Gas-Phase Absorption Spectra Using Molecular Feature Representations and Machine Learning.

Journal of chemical information and modeling Jun 28, 2024
Ultraviolet (UV) absorption spectroscopy is a widely used tool for quantitative and qualitative analyses of chemical compounds. In the gas phase, vacuum UV (VUV) and UV absorption spectra are specific and diagnostic for many small molecules. An accur...
Spectrophotometry, Ultraviolet Machine Learning Ultraviolet Rays Vacuum Gases
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DrugFlow: An AI-Driven One-Stop Platform for Innovative Drug Discovery.

Journal of chemical information and modeling Jun 26, 2024
Artificial intelligence (AI)-aided drug design has demonstrated unprecedented effects on modern drug discovery, but there is still an urgent need for user-friendly interfaces that bridge the gap between these sophisticated tools and scientists, parti...
Humans Drug Design Artificial Intelligence Quantitative Structure-Activity Relationship Software Drug Discovery Cloud Computing Algorithms Molecular Docking Simulation
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Classifying and Predicting the Thermal Expansion Properties of Metal-Organic Frameworks: A Data-Driven Approach.

Journal of chemical information and modeling Jun 26, 2024
Metal-organic frameworks (MOFs) are versatile materials for a wide variety of potential applications. Tunable thermal expansion properties promote the application of MOFs in thermally sensitive composite materials; however, they are currently availab...
Models, Molecular Metal-Organic Frameworks Machine Learning Temperature
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TransfIGN: A Structure-Based Deep Learning Method for Modeling the Interaction between HLA-A*02:01 and Antigen Peptides.

Journal of chemical information and modeling Jun 26, 2024
The intricate interaction between major histocompatibility complexes (MHCs) and antigen peptides with diverse amino acid sequences plays a pivotal role in immune responses and T cell activity. In recent years, deep learning (DL)-based models have eme...
Deep Learning Protein Binding Models, Molecular Amino Acid Sequence Humans Peptides HLA-A2 Antigen Protein Conformation
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Quantum-Informed Molecular Representation Learning Enhancing ADMET Property Prediction.

Journal of chemical information and modeling Jun 25, 2024
We examined pretraining tasks leveraging abundant labeled data to effectively enhance molecular representation learning in downstream tasks, specifically emphasizing graph transformers to improve the prediction of ADMET properties. Our investigation ...
Drug Discovery Pharmaceutical Preparations Humans Quantum Theory Machine Learning
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Topological Learning Approach to Characterizing Biological Membranes.

Journal of chemical information and modeling Jun 24, 2024
Biological membranes play key roles in cellular compartmentalization, structure, and its signaling pathways. At varying temperatures, individual membrane lipids sample from different configurations, a process that frequently leads to higher-order pha...
Lipid Bilayers Membrane Lipids Cell Membrane 1,2-Dipalmitoylphosphatidylcholine Temperature Molecular Dynamics Simulation Neural Networks, Computer Machine Learning
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DrugSK: A Stacked Ensemble Learning Framework for Predicting Drug Combinations of Multiple Diseases.

Journal of chemical information and modeling Jun 20, 2024
Combination therapy is an important direction of continuous exploration in the field of medicine, with the core goals of improving treatment efficacy, reducing adverse reactions, and optimizing clinical outcomes. Machine learning technology holds gre...
Candida albicans Drug Therapy, Combination Anti-Bacterial Agents Drug Combinations Humans Machine Learning
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Iterative Regression of Corrective Baselines (IRCB): A New Model for Quantitative Spectroscopy.

Journal of chemical information and modeling Jun 19, 2024
In this work, a new model with broad utility for quantitative spectroscopy development is reported. A primary objective of this work is to create a novel modeling procedure that may allow for higher automation of the model development process. The fu...
Regression Analysis Least-Squares Analysis Machine Learning Spectroscopy, Fourier Transform Infrared
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Discovery of a Novel and Potent LCK Inhibitor for Leukemia Treatment via Deep Learning and Molecular Docking.

Journal of chemical information and modeling Jun 7, 2024
The lymphocyte-specific protein tyrosine kinase (LCK) plays a crucial role in both T-cell development and activation. Dysregulation of LCK signaling has been demonstrated to drive the oncogenesis of T-cell acute lymphoblastic leukemia (T-ALL), thus p...
Antineoplastic Agents Lymphocyte Specific Protein Tyrosine Kinase p56(lck) Molecular Docking Simulation Deep Learning Cell Proliferation Drug Discovery Cell Line, Tumor Protein Kinase Inhibitors Mice Humans Animals
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CENsible: Interpretable Insights into Small-Molecule Binding with Context Explanation Networks.

Journal of chemical information and modeling Jun 7, 2024
We present a novel and interpretable approach for assessing small-molecule binding using context explanation networks. Given the specific structure of a protein/ligand complex, our CENsible scoring function uses a deep convolutional neural network to...
Neural Networks, Computer Proteins Ligands Machine Learning Protein Binding Small Molecule Libraries
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