AIMC Topic: Molecular Structure

Clear Filters Showing 51 to 60 of 321 articles

Naturally occurring caffeic acid phenethyl ester from chestnut honey-based propolis and virtual screening towards DYRK1A.

Natural product research Feb 1, 2024
Neurodegenerative diseases (NDDs) are disorders with dysfunction and ongoing loss of neurons, glial cells and the neural networks in the brain and spinal cord. DYRK1A protein was reported to modulate to the cytoskeletal fraction in human and mouse br...
Molecular Structure Chromatography, High Pressure Liquid Protein Serine-Threonine Kinases Propolis Caffeic Acids Dyrk Kinases Phenylethyl Alcohol Tandem Mass Spectrometry Honey Humans Animals Mice Protein-Tyrosine Kinases Molecular Docking Simulation
View on PubMed DOI

The emergence of machine learning force fields in drug design.

Medicinal research reviews Jan 3, 2024
In the field of molecular simulation for drug design, traditional molecular mechanic force fields and quantum chemical theories have been instrumental but limited in terms of scalability and computational efficiency. To overcome these limitations, ma...
Humans Drug Design Machine Learning Molecular Structure Computer Simulation
View on PubMed DOI

Deep learning-based design and screening of benzimidazole-pyrazine derivatives as adenosine A receptor antagonists.

Journal of biomolecular structure & dynamics Dec 22, 2023
The Adenosine A receptor (AAR) is considered a novel potential target for the immunotherapy of cancer, and AAR antagonists have an inhibitory effect on tumor growth, proliferation, and metastasis. In our previous studies, we identified a class of ben...
Structure-Activity Relationship Molecular Structure Protein Binding Pyrazines Adenosine A2 Receptor Antagonists Receptor, Adenosine A2B Molecular Dynamics Simulation Benzimidazoles Humans Drug Design Deep Learning Molecular Docking Simulation
View on PubMed DOI

1,3,4-oxadiazole derivatives: synthesis, characterization, antifungal activity, DNA binding investigations, TD-DFT calculations, and molecular modelling.

Journal of biomolecular structure & dynamics Dec 21, 2023
1,3,4-Oxadiazole-based heterocyclic analogs (3a-3m) were synthesized cyclization of Schiff bases with substituted aldehydes in the presence of bromine and acetic acid. The structural clarification of synthesized molecules was carried out with variou...
Models, Molecular Molecular Structure Structure-Activity Relationship DNA Oxadiazoles Microbial Sensitivity Tests Humans Density Functional Theory Antifungal Agents Antioxidants Molecular Docking Simulation
View on PubMed DOI

Efficient Exploration of Chemical Compound Space Using Active Learning for Prediction of Thermodynamic Properties of Alkane Molecules.

Journal of chemical information and modeling Oct 19, 2023
We introduce an exploratory active learning (AL) algorithm using Gaussian process regression and marginalized graph kernel (GPR-MGK) to sample chemical compound space (CCS) at minimal cost. Targeting 251,728 enumerated alkane molecules with 4-19 carb...
Molecular Structure Alkanes Thermodynamics Neural Networks, Computer Algorithms
View on PubMed DOI

Artificial intelligence for prediction of biological activities and generation of molecular hits using stereochemical information.

Journal of computer-aided molecular design Oct 17, 2023
In this work, we develop a method for generating targeted hit compounds by applying deep reinforcement learning and attention mechanisms to predict binding affinity against a biological target while considering stereochemical information. The novelty...
Neural Networks, Computer Artificial Intelligence Drug Design Molecular Structure
View on PubMed DOI

Graph neural networks for the identification of novel inhibitors of a small RNA.

SLAS discovery : advancing life sciences R & D Oct 14, 2023
MicroRNAs (miRNAs) play a crucial role in post-transcriptional gene regulation and have been implicated in various diseases, including cancers and lung disease. In recent years, Graph Neural Networks (GNNs) have emerged as powerful tools for analyzin...
Small Molecule Libraries Molecular Structure Ligands Neural Networks, Computer MicroRNAs
View on PubMed DOI

XGBoost odor prediction model: finding the structure-odor relationship of odorant molecules using the extreme gradient boosting algorithm.

Journal of biomolecular structure & dynamics Sep 18, 2023
Determining the structure-odor relationship has always been a very challenging task. The main challenge in investigating the correlation between the molecular structure and its associated odor is the ambiguous and obscure nature of verbally defined o...
Models, Molecular Molecular Structure Smell Quantitative Structure-Activity Relationship Odorants Machine Learning Algorithms
View on PubMed DOI

DFRscore: Deep Learning-Based Scoring of Synthetic Complexity with Drug-Focused Retrosynthetic Analysis for High-Throughput Virtual Screening.

Journal of chemical information and modeling Aug 31, 2023
Recently emerging generative AI models enable us to produce a vast number of compounds for potential applications. While they can provide novel molecular structures, the synthetic feasibility of the generated molecules is often questioned. To address...
Humans Databases, Factual Molecular Structure Drug-Related Side Effects and Adverse Reactions Drug Discovery High-Throughput Screening Assays Deep Learning
View on PubMed DOI

Effect of Flattened Structures of Molecules and Materials on Machine Learning Model Training.

Journal of chemical information and modeling Aug 25, 2023
A key aspect of producing accurate and reliable machine learning models for the prediction of properties of quantum chemistry (QC) data is identifying possible data characteristics that may negatively influence model training. In previous work, we id...
Machine Learning Molecular Structure
View on PubMed DOI
Popular Topics
Recent Journals