Results 81 to 90 of about 25,115,513 (232)

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

Exploring spectrum-based descriptors in pharmacological traits through quantitative structure property (QSPR) analysis

Frontiers of Physics
The study centered on Quantitative Structure Property Relationship (QSPR) analysis with a focus on various graph energies, investigating drugs like Mefloquinone, Sertraline, Niclosamide, Tizoxanide, PHA-690509, Ribavirin, Emricasan, and Sofosbuvir ...
Ali Raza, Muhammad Mobeen Munir
semanticscholar   +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

A Closed‐Loop Hybrid Discovery System of Type I Photosensitizers for Hypoxic Tumor Therapy

Advanced Science, Volume 13, Issue 9, 13 February 2026.
The work developed a closed‐loop hybrid discovery system to rationally design and predict high‐performance Type I PSs for hypoxic tumor therapy. 664 Potential candidates are identified from a dataset through a support vector machine (SVM) classification model, and two candidates are experimentally verified as Type I PSs, which highlighted the potential
Xia Ling, Yixin Zhu, Min Li, Zongliang Xie, Lei Cao, Wentao Song, Dandan Wang, Duo Mao, Xiaonan Wang, Bin Liu   +9 more
wiley   +1 more source

QSPR Analysis of Some Alzheimer’s Compounds via Topological Indices and Regression Models

Journal of chemistry
Neurodegenerative diseases (NDDs) have received considerable interest from scientists for a long time due to their multifactorial nature. Alzheimer’s disease (AD) is of particular importance among pathologies, and despite approved drugs for its treatment,
M. S. Sardar, K. H. Hakami
semanticscholar   +1 more source

Beyond Silicon: Toward Sustainable, NIR‐II, and Conformable Organic Photodiodes

Advanced Energy Materials, Volume 16, Issue 6, 11 February 2026.
In this perspective, a strategic shift in organic photodetector (OPD) research is proposed: instead of the incremental advances in silicon's stronghold arena, the most impactful future for OPDs lies in addressing silicon's intrinsic limitations, i.e., detection in the longer wavelength range above silicon's coverage (>1100 nm, termed as near infrared ...
Hrisheekesh Thachoth Chandran, Jiaming Huang, Hao Xia, Rakesh Rajendran Nair, Shen Xing, Gang Li, Karl Leo, Johannes Benduhn   +7 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 Comprehensive Review of Adsorbents for Rare Earth Separation: Design, Synthesis, Adsorption Performance, and Mechanisms

Rare Metals, Volume 45, Issue 2, February 2026.
ABSTRACT Rare earth elements (REEs) play an irreplaceable role in modern technology and industry. However, due to the highly similar physicochemical properties among REEs, their separation remains a significant challenge. Additionally, REEs often exist in low‐concentration solutions, making efficient REE recovery an urgent task.
Miao‐Miao Huang, Jun Tan, Liu‐Yin Xia, Kai Han, Hong‐Yan Cai, Xin Ma, Shuai Wang   +6 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

Toward Integrative Predictive Toxicology: Advanced Methods for Drug Toxicity and Safety Prediction

WIREs Computational Molecular Science, Volume 16, Issue 1, January/February 2026.
This figure summarizes the different methods in integrative predictive toxicology reviewed in this work, ranging from exploration of molecular mechanisms to in silico pharmacokinetic modeling and construction of adverse outcome pathway (AOP) networks based on key events (KEs) and key event relationships (KERs). Further integration with multi‐omics data
Eleonora Gianquinto, Matteo Bersani, Lucrezia Armando, Lara Davani, Clara Cena, Angela De Simone, Francesca Spyrakis   +6 more
wiley   +1 more source