Results 21 to 30 of about 329 (132)

Accelerating Discovery of Organic Molecular Crystals via Materials Informatics and Autonomous Experiments

Advanced Intelligent Discovery, EarlyView.
Materials informatics and autonomous experimentation are transforming the discovery of organic molecular crystals. This review presents an integrated molecule–crystal–function–optimization workflow combining machine learning, crystal structure prediction, and Bayesian optimization with robotic platforms.
Takuya Taniguchi, Kazuki Ishizaki, Ryo Fukasawa   +2 more
wiley   +1 more source

Mean Sombor index [PDF]

Discrete Mathematics Letters, 2021
J. A. Mendez-Bermudez, R. Aguilar-Sanchez, Edil D. Molina, Jose M. Rodriguez   +3 more
doaj   +1 more source

Molecular Determinants of Per- and Polyfluoroalkyl Substances Binding to Estrogen Receptors

Toxics
Per- and polyfluoroalkyl substances (PFAS) are environmentally persistent organofluorines linked to cancer, organ dysfunction, and other health problems.
Sahith Mada, Samuel Jordan, Joshua Mathew, Coby Loveranes, James Moran, Harrish Ganesh, Sivanesan Dakshanamurthy   +6 more
doaj   +1 more source

Generative and Experimental Validation of High Refractive Index Polymers via Domain Knowledge Approach with Small Data

Advanced Intelligent Discovery, EarlyView.
This research demonstrates that the combination of domain knowledge–based multiple regression, multi‐objective Bayesian optimization, and generative models is a suitable prediction tool for candidates of high refractive index polymers, even with the constraints in the model trained on limited data. The experimental validation can reproduce the proposed
Takuya Yokoo, Seigo Watanabe, Hana Matsunaga, Kenichi Oyaizu   +3 more
wiley   +1 more source

Nanostructured Deep Eutectic Systems in Healthcare: From Bioactive Solvents to Intelligent Biointerfaces, Wearables, and AI‐Driven Design

Advanced NanoBiomed Research, EarlyView.
Beyond the green solvent paradigm, this review redefines Deep Eutectic Systems (DES) as programmable supramolecular nanoassemblies. We survey their biomedical convergence: stabilizing thermolabile mRNA to enable cold chain‐free logistics, reshaping transdermal microneedle delivery, enabling long‐term wearables via eutectogels, and utilizing Generative ...
Jeesu Moon, Min Seo Kim, Jae‐Seung Lee
wiley   +1 more source

Design Considerations for Polymer–Deep Eutectic Solvent Hybrid Systems for Transdermal Drug Delivery

Journal of Applied Polymer Science, EarlyView.
Deep eutectic solvents (DESs) act as tunable, green excipients that modulate polymer structure–property relationships to enhance drug solubility, skin permeation, stability, and controlled release. Through hydrogen‐bond interactions, DES–polymer hybrid systems enable improved transdermal performance, offering a rational, design‐driven platform for ...
Madhavi Kailas Kapale, Madhur Kulkarni, Pranav J. Shah, Furqan A. Maulvi   +3 more
wiley   +1 more source

QSPR analysis of the drugs used to treat renal failure and its complications using degree and modified reverse degree indices

Scientific Reports
QSPR plays a crucial role in drug design by predicting the biological activity and the physico-chemical properties of compounds based on their molecular structures.
J. J. Jeni Godlin, S. Radha
doaj   +1 more source

A QSPR analysis and curvilinear regression models for various degree-based topological indices: Quinolone antibiotics

Heliyon
Topological indices play an essential role in defining a chemical compound numerically and are widely used in QSPR/QSAR analysis. Using this analysis, physicochemical properties of the compounds and the topological indices are studied.
B. Kirana, M.C. Shanmukha, A. Usha
doaj   +1 more source

Machine Learning Paradigm for Advanced Battery Electrolyte Development

Carbon Energy, EarlyView.
Electrolyte materials determine ion transport kinetics within the bulk and interphases, ultimately influencing the performance of battery systems. As data‐driven paradigms increasingly reshape materials discovery, this review provides an application‐oriented exploration of the intersection between machine learning and electrolyte science. By evaluating
Chang Su, Mengfan Pei, Keyu Chen, Xigao Jian, Fangyuan Hu   +4 more
wiley   +1 more source

A paradigmatic approach to the topological measure of babesiosis drugs and estimating physical properties via QSPR analysis

Heliyon
New developments in the field of chemical graph theory have made it easier to comprehend how chemical structures relate to the graphs that underlie them on a more profound level using the ideas of classical graph theory.
Nadeem Ul Hassan Awan, Muhammad Usman Ghani, Sakeena Bibi, Syed Ajaz K. Kirmani, Manal Elzain Mohamed Abdalla   +4 more
doaj   +1 more source