AIMC Topic: Drug Evaluation, Preclinical

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Discovery, Biological Evaluation and Binding Mode Investigation of Novel Butyrylcholinesterase Inhibitors Through Hybrid Virtual Screening.

Molecules (Basel, Switzerland) May 8, 2025
Butyrylcholinesterase (BChE), plays a critical role in alleviating the symptoms of Alzheimer's disease (AD) by regulating acetylcholine levels, emerging as an attractive target for AD treatment. This study employed a quantitative structure-activity r...
Protein Binding Cholinesterase Inhibitors Neuroprotective Agents Quantitative Structure-Activity Relationship Humans Butyrylcholinesterase Molecular Dynamics Simulation Machine Learning Molecular Docking Simulation Drug Evaluation, Preclinical Drug Discovery Alzheimer Disease Ligands
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Bioactivity predictions and virtual screening using machine learning predictive model.

Journal of biomolecular structure & dynamics May 1, 2025
Recently, there has been significant attention on machine learning algorithms for predictive modeling. Prediction models for enzyme inhibitors are limited, and it is essential to account for chemical biases while developing them. The lack of repeatab...
Dipeptidyl Peptidase 4 Dipeptidyl-Peptidase IV Inhibitors Humans Molecular Dynamics Simulation Drug Evaluation, Preclinical Machine Learning Algorithms Molecular Docking Simulation Drug Discovery
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Increase Docking Score Screening Power by Simple Fusion With CNNscore.

Journal of computational chemistry Mar 5, 2025
Scoring functions (SFs) of molecular docking is a vital component of structure-based virtual screening (SBVS). Traditional SFs yield their inherent shortage for idealized approximations and simplifications predicting the binding affinity. Complementa...
Deep Learning Drug Evaluation, Preclinical Humans Ligands Protein Kinase Inhibitors Neural Networks, Computer Molecular Docking Simulation
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COX-2 Inhibitor Prediction With KNIME: A Codeless Automated Machine Learning-Based Virtual Screening Workflow.

Journal of computational chemistry Jan 15, 2025
Cyclooxygenase-2 (COX-2) is an enzyme that plays a crucial role in inflammation by converting arachidonic acid into prostaglandins. The overexpression of enzyme is associated with conditions such as cancer, arthritis, and Alzheimer's disease (AD), wh...
Molecular Structure Workflow Drug Evaluation, Preclinical Humans Machine Learning Cyclooxygenase 2 Inhibitors Cyclooxygenase 2
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An ensemble machine learning model generates a focused screening library for the identification of CDK8 inhibitors.

Protein science : a publication of the Protein Society Jun 1, 2024
The identification of an effective inhibitor is an important starting step in drug development. Unfortunately, many issues such as the characterization of protein binding sites, the screening library, materials for assays, etc., make drug screening a...
Drug Evaluation, Preclinical Protein Kinase Inhibitors Small Molecule Libraries Machine Learning Molecular Docking Simulation Cyclin-Dependent Kinase 8 Humans
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Prediction of protein-ligand binding affinity via deep learning models.

Briefings in bioinformatics Jan 22, 2024
Accurately predicting the binding affinity between proteins and ligands is crucial in drug screening and optimization, but it is still a challenge in computer-aided drug design. The recent success of AlphaFold2 in predicting protein structures has br...
Ligands Drug Design Deep Learning Drug Evaluation, Preclinical Databases, Factual
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AI-Driven Enhancements in Drug Screening and Optimization.

Methods in molecular biology (Clifton, N.J.) Jan 1, 2024
The greatest challenge in drug discovery remains the high rate of attrition across the different phases of the process, which cost the industry billions of dollars every year. While all phases remain crucial to ensure pharmaceutical-level safety, qua...
Drug Discovery Drug Development Drug Evaluation, Preclinical Drug Industry Artificial Intelligence
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Machine learning on ligand-residue interaction profiles to significantly improve binding affinity prediction.

Briefings in bioinformatics Sep 2, 2021
Structure-based virtual screenings (SBVSs) play an important role in drug discovery projects. However, it is still a challenge to accurately predict the binding affinity of an arbitrary molecule binds to a drug target and prioritize top ligands from ...
Databases, Protein Receptors, G-Protein-Coupled Molecular Structure Drug Evaluation, Preclinical Protein Kinases Ligands Humans Drug Discovery Algorithms Deep Learning Crystallization Molecular Docking Simulation Protein Binding
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Identification of novel CDK2 inhibitors by a multistage virtual screening method based on SVM, pharmacophore and docking model.

Journal of enzyme inhibition and medicinal chemistry Dec 1, 2020
Cyclin-dependent kinase 2 (CDK2) is the family of Ser/Thr protein kinases that has emerged as a highly selective with low toxic cancer therapy target. A multistage virtual screening method combined by SVM, protein-ligand interaction fingerprints (PLI...
Drug Screening Assays, Antitumor Support Vector Machine Molecular Docking Simulation Structure-Activity Relationship Dose-Response Relationship, Drug Protein Kinase Inhibitors Humans Molecular Structure A549 Cells Antineoplastic Agents Cyclin-Dependent Kinase 2 Drug Evaluation, Preclinical Cell Proliferation HCT116 Cells
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Large-scale single-molecule imaging aided by artificial intelligence.

Microscopy (Oxford, England) Apr 8, 2020
Single-molecule imaging analysis has been applied to study the dynamics and kinetics of molecular behaviors and interactions in living cells. In spite of its high potential as a technique to investigate the molecular mechanisms of cellular phenomena,...
Drug Evaluation, Preclinical Single Molecule Imaging Artificial Intelligence Automation Flow Cytometry Pharmacology
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