AI Medical Compendium Journal:
Journal of chemical information and modeling

Showing 101 to 110 of 934 articles

Cost-Efficient Domain-Adaptive Pretraining of Language Models for Optoelectronics Applications.

Journal of chemical information and modeling Feb 11, 2025
Pretrained language models have demonstrated strong capability and versatility in natural language processing (NLP) tasks, and they have important applications in optoelectronics research, such as data mining and topic modeling. Many language models ...
Natural Language Processing Electronics Data Mining Cost-Benefit Analysis
View on PubMed DOI

AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction.

Journal of chemical information and modeling Feb 11, 2025
Accurate prediction of molecular geometries is crucial for drug discovery and materials science. Existing fast conformer prediction algorithms often rely on approximate empirical energy functions, resulting in low accuracy. More accurate methods like...
Machine Learning Algorithms Drug Discovery Molecular Dynamics Simulation Diffusion Molecular Conformation
View on PubMed DOI

Long-Range Electrostatics in Serine Proteases: Machine Learning-Driven Reaction Sampling Yields Insights for Enzyme Design.

Journal of chemical information and modeling Feb 10, 2025
Computational enzyme design is a promising technique for producing novel enzymes for industrial and clinical needs. A key challenge that this technique faces is to consistently achieve the desired activity. Fundamental studies of natural enzymes reve...
Machine Learning Models, Molecular Quantum Theory Biocatalysis Catalytic Domain Serine Proteases Static Electricity Protein Engineering
View on PubMed DOI

Deep Learning for Antimicrobial Peptides: Computational Models and Databases.

Journal of chemical information and modeling Feb 10, 2025
Antimicrobial peptides are a promising strategy to combat antimicrobial resistance. However, the experimental discovery of antimicrobial peptides is both time-consuming and laborious. In recent years, the development of computational technologies (es...
Deep Learning Computational Biology Antimicrobial Peptides
View on PubMed DOI

Predicting and Explaining Yields with Machine Learning for Carboxylated Azoles and Beyond.

Journal of chemical information and modeling Feb 7, 2025
Carbon dioxide (CO) can be transformed into valuable chemical building blocks, including C2-carboxylated 1,3-azoles, which have potential applications in pharmaceuticals, cosmetics, and pesticides. However, only a small fraction of the millions of av...
Machine Learning Azoles Carboxylic Acids
View on PubMed DOI

CaBind_MCNN: Identifying Potential Calcium Channel Blocker Targets by Predicting Calcium-Binding Sites in Ion Channels and Ion Transporters Using Protein Language Models and Multiscale Feature Extraction.

Journal of chemical information and modeling Feb 6, 2025
Calcium ions (Ca) are crucial for various physiological processes, including neurotransmission and cardiac function. Dysregulation of Ca homeostasis can lead to serious health conditions such as cardiac arrhythmias and hypertension. Ion channels and ...
Humans Neural Networks, Computer Drug Discovery Calcium Calcium Channel Blockers Binding Sites Ion Channels
View on PubMed DOI

Machine Learning Methodologies Applied to Magnetocaloric Perovskites Discovery.

Journal of chemical information and modeling Feb 6, 2025
Traditionally, designing novel materials involves exploring new compositions guided by insights from previous work, relying on a trial-and-error approach, where continuous synthesis and characterization proceed until the properties meet the improveme...
Machine Learning Temperature Oxides Titanium Magnetic Phenomena Calcium Compounds
View on PubMed DOI

Chemical Space Networks Enhance Toxicity Recognition via Graph Embedding.

Journal of chemical information and modeling Feb 6, 2025
Chemical space networks (CSNs) are a new effective strategy for detecting latent chemical patterns irrespective of defined coordinate systems based on molecular descriptors and fingerprints. CSNs can be a new powerful option as a new approach method ...
Humans Neural Networks, Computer Toxicity Tests
View on PubMed DOI

CL-GNN: Contrastive Learning and Graph Neural Network for Protein-Ligand Binding Affinity Prediction.

Journal of chemical information and modeling Feb 6, 2025
In the realm of drug discovery and design, the accurate prediction of protein-ligand binding affinity is of paramount importance as it underpins the functional interactions within biological systems. This study introduces a novel self-supervised lear...
Neural Networks, Computer Machine Learning Drug Discovery Protein Binding Proteins Ligands Graph Neural Networks
View on PubMed DOI

Fuzz Testing Molecular Representation Using Deep Variational Anomaly Generation.

Journal of chemical information and modeling Feb 5, 2025
Researchers are developing increasingly robust molecular representations, motivating the need for thorough methods to stress-test and validate them. Here, we use a variational auto-encoder (VAE), an unsupervised deep learning model, to generate anoma...
Deep Learning
View on PubMed DOI
Popular Topics
Popular Journals