AIMC Topic: Molecular Structure

Clear Filters Showing 281 to 290 of 329 articles

Machine learning-based bioactivity prediction of porphyrin derivatives: molecular descriptors, clustering, and model evaluation.

Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology Jun 1, 2025
Understanding the relationship between molecular structure and bioactivity is crucial for optimizing porphyrin-based therapeutics. By integrating cheminformatics techniques with machine learning models, our work enables the efficient classification o...
Humans Machine Learning Cluster Analysis Molecular Structure Porphyrins Antineoplastic Agents Cell Proliferation
View on PubMed DOI

Machine Learning for Toxicity Prediction Using Chemical Structures: Pillars for Success in the Real World.

Chemical research in toxicology May 19, 2025
Machine learning (ML) is increasingly valuable for predicting molecular properties and toxicity in drug discovery. However, toxicity-related end points have always been challenging to evaluate experimentally with respect to translation due to the re...
Molecular Structure Humans Animals Machine Learning Drug Discovery Pharmaceutical Preparations
View on PubMed DOI

Machine Learning-Assisted Molecular Structure Embedding for Accurate Prediction of Emerging Contaminant Removal by Ozonation Oxidation.

Environmental science & technology May 13, 2025
Ozone has demonstrated high efficacy in depredating emerging contaminants (ECs) during drinking water treatment. However, traditional quantitative structure-activation relationship (QSAR) models often fall short in effectively normalizing and charact...
Neural Networks, Computer Machine Learning Water Purification Quantitative Structure-Activity Relationship Molecular Structure Water Pollutants, Chemical Ozone Oxidation-Reduction
View on PubMed DOI

Evaluating Molecular Similarity Measures: Do Similarity Measures Reflect Electronic Structure Properties?

Journal of chemical information and modeling May 12, 2025
The rapid adoption of big data, machine learning (ML), and generative artificial intelligence (AI) in chemical discovery has heightened the importance of quantifying molecular similarity. Molecular similarity, commonly assessed as the distance betwee...
Electrons Machine Learning Molecular Structure
View on PubMed DOI

Benzoyl Chloride Derivatization Coupled With Liquid Chromatography-Mass Spectrometry for the Simultaneous Quantification of Molnupiravir and Its Metabolite β-d-N-hydroxycytidine in Human Plasma.

Journal of separation science May 1, 2025
A sensitive and efficient method for simultaneous quantifying molnupiravir and its active metabolite β-d-N-hydroxycytidine in human plasma was developed by combining chemical derivatization with liquid chromatography-tandem mass spectrometry. Through...
Hydroxylamines Tandem Mass Spectrometry Cytidine Chromatography, Liquid Humans Molecular Structure Liquid Chromatography-Mass Spectrometry Chromatography, High Pressure Liquid
View on PubMed DOI

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...
Workflow Drug Evaluation, Preclinical Machine Learning Cyclooxygenase 2 Inhibitors Humans Cyclooxygenase 2 Molecular Structure
View on PubMed DOI

CGPDTA: An Explainable Transfer Learning-Based Predictor With Molecule Substructure Graph for Drug-Target Binding Affinity.

Journal of computational chemistry Jan 5, 2025
Identifying interactions between drugs and targets is crucial for drug discovery and development. Nevertheless, the determination of drug-target binding affinities (DTAs) through traditional experimental methods is a time-consuming process. Conventio...
Protein Binding Proteins Drug Discovery Deep Learning Molecular Structure Pharmaceutical Preparations
View on PubMed DOI

MvMRL: a multi-view molecular representation learning method for molecular property prediction.

Briefings in bioinformatics May 23, 2024
Effective molecular representation learning is very important for Artificial Intelligence-driven Drug Design because it affects the accuracy and efficiency of molecular property prediction and other molecular modeling relevant tasks. However, previou...
Drug Design Models, Molecular Molecular Structure Software Algorithms Artificial Intelligence Machine Learning Neural Networks, Computer
View on PubMed DOI

Machine learning framework to predict pharmacokinetic profile of small molecule drugs based on chemical structure.

Clinical and translational science May 1, 2024
Accurate prediction of a new compound's pharmacokinetic (PK) profile is pivotal for the success of drug discovery programs. An initial assessment of PK in preclinical species and humans is typically performed through allometric scaling and mathematic...
Small Molecule Libraries Rats Humans Molecular Structure Animals Pharmaceutical Preparations Machine Learning Models, Biological Drug Discovery Algorithms Pharmacokinetics
View on PubMed DOI

DMFDDI: deep multimodal fusion for drug-drug interaction prediction.

Briefings in bioinformatics Sep 22, 2023
Drug combination therapy has gradually become a promising treatment strategy for complex or co-existing diseases. As drug-drug interactions (DDIs) may cause unexpected adverse drug reactions, DDI prediction is an important task in pharmacology and cl...
Neural Networks, Computer Drug Interactions Machine Learning Gene Library Molecular Structure
View on PubMed DOI
Popular Topics
Recent Journals