Results 41 to 50 of about 329 (132)

In silico prediction of novel effective combinational treatment of chronic pain in individual patients: A joint white paper of the H2020 QSPainRelief consortium

British Journal of Pharmacology, EarlyView.
Abstract Opioids are prescribed widely for chronic pain despite well‐recognised risks and variable long‐term benefit, reflecting the lack of effective alternatives for many patients. Combination therapies offer a promising strategy to enhance efficacy whilst reducing side effects.
André Mouraux, Solenn Gousset, Beltrán Alvarez, Monica Baiula, Wouter Bakker, Andrea Bedini, Monir Bertayli, Divakar Budda, Robert Carr, Elisabetta Cuna, Óscar Díaz, Nina Donner, Jesús Giraldo, Geert‐Jan Groeneveld, Berfin Gülave, David Guydan, Hemme Hijma, Rafael Maldonado, Pedro Renault, Carlos Rinaudo, Jeroen Elaissaiss‐Schaap, Athan Spiros, Sara Stoeber, Petri Takkala, Daan van Valkengoed, Coen van Hasselt, Elizabeth (Liesbeth) CM de Lange   +26 more
wiley   +1 more source

Degree-Based Topological Indices and QSPR Analysis of Antituberculosis Drugs

Journal of Chemistry, 2022
A topological index of graph G is a numerical quantity which describes its topology. If it is applied to molecular structure of a chemical compounds, then it reflects the theoretical properties of the chemical compounds.
Mr. Adnan, Syed Ahtsham Ul Haq Bokhary, Ghulam Abbas, Tanveer Iqbal   +3 more
doaj   +1 more source

Molecular descriptor driven QSPR modeling of Papp, TEER and Efflux Ratio from Caco‐2 cells using machine learning for various phytochemicals

Journal of the Science of Food and Agriculture, Volume 106, Issue 11, Page 6606-6616, 30 August 2026.
Abstract BACKGROUND The present study aimed to develop and validate quantitative structure–property relationship (QSPR) models for predicting permeability related bioavailability indicators including apparent permeability (Papp), trans‐epithelial electrical resistance (TEER) and efflux ratio (ER) based on molecular descriptors (n = 5003) of 83 ...
Jin‐Woo Kim, Rixing Cong, Jin‐Soo Park, Keunwan Park, Kyungsu Kang, Soon‐Mi Shim   +5 more
wiley   +1 more source

Application of Inverse QSAR/QSPR Analysis for Pesticides Structures Generation

Acta Chimica Slovenica, 2019
El presente trabajo se ha centrado en la aplicación del problema inverso QSAR/QSPR para generar nuevas estructuras de plaguicidas; esto en vista de su uso extremadamente importante y generalizado en varias áreas, particularmente en el campo agrícola.
Belgacem Souyei, Abdelkader Hadj Seyd, Faouzi Zaiz, Abdelkrim Rebiai   +3 more
openaire   +4 more sources

Energy and Planarity in Boron‐Nitrogen Fulvene Isomers: A Quantum‐Chemical and QSPR Study

International Journal of Quantum Chemistry, Volume 126, Issue 15, August 5, 2026.
Electronic structure quantum‐chemical computations and Quantitative Structure–Property Relationships (QSPR) regression and classification models are used as complementary tools for classifying unknown boron‐nitrogen fulvene isomers with respect to energy order and planarity.
Gustavo E. Massaccesi, Pablo R. Duchowicz, Diego R. Alcoba, Ofelia B. Oña, Luis Lain, Alicia Torre, David L. Cooper, Josep M. Oliva‐Enrich   +7 more
wiley   +1 more source

QSPR and QSTR analysis to explore pharmacokinetic and toxicity properties of antifungal drugs through topological descriptors

Scientific Reports
COVID-19 patients often develop serious fungal infections like Aspergillosis, Candidiasis, and Mucormycosis, which are treated with antifungal drugs like Amphotericin B, Posaconazole, and Isavuconazole.
W. Tamilarasi, B. J. Balamurugan
doaj   +1 more source

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

Decoding Tattoo and Permanent Makeup Pigments: Linking Physicochemical Properties to Absorption, Distribution, Metabolism, and Elimination Profiles Using Quantitative Structure–Activity Relationship (QSAR)‐Based New Approach Methodologies (NAMs)

Advanced Intelligent Discovery, Volume 2, Issue 4, August 2026.
This study applies QSAR‐based new approach methodologies to 90 synthetic tattoo and permanent makeup pigments, revealing systemic links between their physicochemical properties and absorption, distribution, metabolism, and elimination profiles. The correlation‐driven analysis using SwissADME, ChemBCPP, and principal component analysis uncovers insights
Girija Bansod, Ajay Vikram Singh, Preeti Bhardwaj, Tulika Rai, Sweta Vijay Nakhale, Amruta Shelar, Rajendra Patil, Peter Laux, Andreas Luch, Christopher J. Osgood, Michael W. Stacey   +10 more
wiley   +1 more source

Reliable Apparent Permeability Prediction Through Benchmarking, Stability, Uncertainty Quantification, and Explainable Machine Learning

CPT: Pharmacometrics &Systems Pharmacology, Volume 15, Issue 8, August 2026.
ABSTRACT Apparent permeability (Papp$$ {P}_{app} $$) of a drug molecule serves as a principal indicator of drug absorption for pharmacokinetic modeling, and accurate prediction of Papp$$ {P}_{app} $$ values using machine learning would avoid time‐consuming and expensive In Vitro experiments.
Rajdeep Mondal, Rajith K. R. Rajoli, Andrew Owen, Soumitra Samanta   +3 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