Results 71 to 80 of about 21,282 (192)
Applied Organometallic Chemistry, Volume 39, Issue 12, December 2025.The ligand and metal complexes have been characterized experimentally and theoretically. Molecular docking studies were performed. The binding affinity toward biomolecules was analyzed. The in vitro antimicrobial (bacteria and fungi) behavior was evaluated. Furthermore, radical scavenging and in vitro anticancer activity, apoptosis, and cell cycle were
Elena Pahonțu +13 more
wiley +1 more source
Beyond phylogeny: phytochemical diversity as a unique metric for biodiversity in the Gentianales
New Phytologist, Volume 248, Issue 6, Page 3312-3321, December 2025.Summary In contrast to phylogenetic diversity (PD), phytochemical diversity is not often utilised to measure biodiversity, although it forms an important aspect of biotic variation. The aim of this study was to explore phytochemical diversity across the flowering plant order Gentianales and the extent to which PD reliably represents phytochemical ...
Adam Richard‐Bollans +3 more
wiley +1 more source
Fast, efficient fragment-based coordinate generation for Open Babel
Journal of Cheminformatics, 2019 Rapidly predicting an accurate three dimensional geometry of a molecule is a crucial task for cheminformatics and across a wide range of molecular modeling.
Naruki Yoshikawa, Geoffrey R. Hutchison
doaj +1 more source
Fr\'echet ChemNet Distance: A metric for generative models for molecules in drug discovery
, 2018 The new wave of successful generative models in machine learning has increased the interest in deep learning driven de novo drug design. However, assessing the performance of such generative models is notoriously difficult.
Hochreiter, Sepp +4 more
core +2 more sources
ChemBioChem, Volume 26, Issue 21, November 8, 2025.A structured chatbot assistant supports machine learning model development in bioanalytical chemistry by guiding experimental scientists through each workflow stage using natural language. Built on a general‐purpose large language model and prompt engineering, its structured design and full documentation offer a lightweight, adaptable workflow for ...
An T. H. Le +3 more
wiley +1 more source
Beilstein Journal of NanotechnologyA comprehensive knowledge of the physical and chemical properties of nanomaterials (NMs) is necessary to design them effectively for regulated use. Although NMs are utilized in therapeutics, their cytotoxicity has attracted great attention.
Joyita Roy, Kunal Roy
doaj +1 more source
Advanced Science, Volume 12, Issue 43, November 20, 2025.We report a fundamental mechanism underlying charge storage in sulfurized polyacrylonitrile cathodes. Stable sulfuroxygen groups and a broad redox density of states enable pseudocapacitive behavior distinct from conventional sulfur cathodes. Through combined spectroscopic and electrochemical analysis, this study reveals key structurefunction ...
Sajib Kumar Mohonta +2 more
wiley +1 more source
In silico generation of novel, drug-like chemical matter using the LSTM neural network
, 2017 The exploration of novel chemical spaces is one of the most important tasks of cheminformatics when supporting the drug discovery process. Properly designed and trained deep neural networks can provide a viable alternative to brute-force de novo ...
Ertl, Peter +3 more
core
ChemInformatics Model Explorer (CIME): Exploratory analysis of chemical model explanations [PDF]
, 2021 Christina Humer +7 more
openalex +1 more source
ChatMolData: A Multimodal Agent for Automatic Molecular Data Processing
Advanced Intelligent Systems, Volume 7, Issue 11, November 2025.While large language models (LLMs) struggle with molecular data due to single‐modality limitations, ChatMolData—a multimodal agent for processing databases, images, structure files, and documents—is presented. It combines LLMs with tools for retrieval, structuring, prediction, visualization, and search, achieving > 90% accuracy across 128 tasks.
Yi Yu +5 more
wiley +1 more source