Results 71 to 80 of about 25,271,406 (229)

Mathematical modeling and estimation of physicochemical characteristics of pneumonia treatment drugs through a novel approach K-Banhatti topological descriptors

Frontiers in Chemistry
IntroductionPneumonia is the primary cause of mortality in preterm infants in developing nations; yet, early detection and treatment can significantly reduce mortality rates.
Abdul Rauf Khan, Ifra Naeem, Fairouz Tchier, Fikadu Tesgera Tolasa, Shahid Hussain   +4 more
doaj   +1 more source

Effect of Energy Harvesting on Stable Throughput in Cooperative Relay Systems

, 2015
In this paper, the impact of energy constraints on a two-hop network with a source, a relay and a destination under random medium access is studied.
Ephremides, Anthony, Jeon, Jeongho, Kountouris, Marios, Pappas, Nikolaos, Traganitis, Apostolos   +4 more
core   +1 more source

Challenges and Future Directions in Assessing the Quality and Completeness of Advanced Materials Safety Data for Re‐Usability: A Position Paper From the Nanosafety Community

Advanced Sustainable Systems, Volume 10, Issue 4, April 2026.
Nanosafety data provide a guiding example for establishing best practices in data management, aligning with FAIR principles and quality criteria. This review explores existing quality assessment approaches for reliability, relevance, and completeness, emphasizing the need for harmonization and adaptation to nanomaterials and advanced materials. The aim
Verónica I. Dumit, Irini Furxhi, Penny Nymark, Antreas Afantitis, Ammar Ammar, Monica J. B. Amorim, Dalila Antunes, Svetlana Avramova, Chiara L. Battistelli, Gianpietro Basei, Cecilia Bossa, Emil Cimpan, Mihaela Roxana Cimpan, Dmitri Ciornii, Anna Costa, Camilla Delpivo, Maria Dusinska, Ana Sofia Fonseca, Steffi Friedrichs, Vasile‐Dan Hodoroaba, Danail Hristozov, Panagiotis Isigonis, Nina Jeliazkova, Nikolay Kochev, Eva Kranjc, Dieter Maier, Georgia Melagraki, Anastasios G. Papadiamantis, Tomasz Puzyn, Hubert Rauscher, Katie Reilly, Araceli Sánchez Jiménez, Janeck J. Scott‐Fordsmand, Neeraj Shandilya, Hyun Kil Shin, Gergana Tancheva, Jeaphianne P. M. van Rijn, Egon L. Willighagen, Ewelina Wyrzykowska, Martine I. Bakker, Damjana Drobne, Thomas E. Exner, Martin Himly, Iseult Lynch   +43 more
wiley   +1 more source

Quoted Spreads and Trade Imbalance Dynamics in the European Treasury Bond Market [PDF]

Using high-frequency transaction data for the three largest European markets (France, Germany and Italy), this paper documents the existence of an asymmetric relationship between market liquidity and trading imbalances: when quoted spreads rise (fall ...
Alessandro Girardi, Guglielmo Maria Caporale, Paolo Paesani   +2 more
core   +3 more sources

Machine Learning of Molecular Electronic Properties in Chemical Compound Space [PDF]

, 2013
The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel, and predictive structure-property relationships.
Gobre, Vivekanand, Hansen, Katja, Montavon, Grégoire, Müller, Klaus-Robert, Rupp, Matthias, Tkatchenko, Alexandre, Vazquez-Mayagoitia, Alvaro, von Lilienfeld, O. Anatole   +7 more
core   +5 more sources

QSPR analysis for physiochemical properties of new potential antimalarial compounds involving topological indices

International Journal of Quantum Chemistry
Malaria has a wide impact on the healthcare system, affecting everyone from hyperendemic areas who dearth access to medical treatment to international tourists returning to nonendemic regions with tertiary referral care.
Nadeem ul Hassan Awan, Abdul Ghaffar, F. Tawfiq, Ghulam Mustafa, Muhammad Bilal, Mostafa Inc   +5 more
semanticscholar   +1 more source

Unsupervised Hierarchical Symbolic Regression for Interpretable Property Modeling in Complex Multi‐Variable Systems

Advanced Science, Volume 13, Issue 19, 2 April 2026.
UHSR translates complex chemical behavior into clear and explainable equations. Applied to thin‐layer chromatography, it automatically uncovers the mathematical rules linking a molecule's structure to its polarity. This approach matches the accuracy of advanced AI while providing interpretable results, earning greater trust from chemists. The method is
Siyu Lou, Chengchun Liu, Dongxiao Zhang, Yuntian Chen, Fanyang Mo   +4 more
wiley   +1 more source

Development of an interpretable QSPR model to predict the octanol-water partition coefficient based on three artificial intelligence algorithms

Green Chemical Engineering
This study aims to significantly improve existing quantitative structure-property relationship (QSPR) models for predicting the octanol-water partition coefficient (KOW).
Ao Yang, Shirui Sun, Lu Qi, Zong Yang Kong, Jaka Sunarso, Weifeng Shen   +5 more
doaj   +1 more source

A Two‐Stage Machine Learning Framework With Physically Inspired Descriptors for Efficient Prediction of Hydration Free Energies

Chemistry–Methods, Volume 6, Issue 4, April 2026.
Hydration free energy is essential to understanding stability and reactivity in aqueous environments. Recently, we reported a machine learning model Mole2Solv to predict experimental hydration free energies of molecules (J. Phys. Chem. Lett., 2023, 14, 1877).
Luyang Jia, Zhan‐Yun Zhang, Bin‐Bin Xie, Lin Shen, Wei‐Hai Fang   +4 more
wiley   +1 more source

Multicriteria decision making attributes and estimation of physicochemical properties of kidney cancer drugs via topological descriptors.

PLoS ONE
Based on topological descriptors, QSPR analysis is an incredibly helpful statistical method for examining many physical and chemical properties of compounds without demanding costly and time-consuming laboratory tests.
Mohamad Nazri Husin, Abdul Rauf Khan, Nadeem Ul Hassan Awan, Francis Joseph H Campena, Fairouz Tchier, Shahid Hussain   +5 more
doaj   +1 more source