Results 91 to 100 of about 11,635 (258)

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

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

Voltammetric and theoretical studies of electrochemical behavior of cephalosporins at the mercury electrode [PDF]

Journal of the Serbian Chemical Society, 2015
Study of the adsorption and electroreduction behavior of cefpodoxime proxetil, cefotaxime, desacetylcefotaxime, cefetamet, ceftriaxone, ceftazidime, and cefuroxime axetile at the mercury electrode surface has been performed using Cyclic (CV ...
Nikolić Katarina, Aleksić Mara M., Kapetanović Vera, Agbaba Danica   +3 more
doaj   +1 more source

Modeling of the Acute Toxicity of Benzene Derivatives by Complementary QSAR Methods [PDF]

, 2013
A data set containing acute toxicity values (96-h LC50) of 69 substituted benzenes for fathead minnow (Pimephales promelas) was investigated with two Quantitative Structure- Activity Relationship (QSAR) models, either using or not using molecular ...
Duce, Celia, Solaro, Roberto, Héberger, Károly, Bertinetto, Carlo   +3 more
core  

AI in chemical engineering: From promise to practice

AIChE Journal, Volume 72, Issue 7, July 2026.
Abstract Artificial intelligence (AI) in chemical engineering has moved from promise to practice: physics‐aware (gray‐box) models are gaining traction, reinforcement learning complements model predictive control (MPC), and generative AI powers documentation, digitization, and safety workflows.
Jia Wei Chew, Ronnie Andersson, Thomas Bierweiler, Patrik Ryttestal, Torsten Wik   +4 more
wiley   +1 more source

Estudo da correlação quantitativa entre estrutura e propriedade (QSPR) usando descritores topológicos para compostos carbonílicos alifáticos [PDF]

, 2001
Tese (doutorado) - Universidade Federal de Santa Catarina, Centro de Ciências Físicas e Matemáticas. Curso de Pós-Graduação em QuímicaNeste trabalho foi aplicada a relação quantitativa entre estrutura e atividade, empregando-se diferentes descritores ...
Amboni, Renata Dias de Mello Castanho
core  

Using generalized quantitative structure–property relationship (QSPR) models to predict host cell protein retention in ion‐exchange chromatography

Journal of Chemical Technology &Biotechnology, Volume 101, Issue 7, Page 1420-1428, July 2026.
Abstract BACKGROUND Selecting an optimal chromatography resin during biopharmaceutical downstream process development is a great challenge. This is especially the case for recombinant subunit vaccines, where product properties vary greatly and recovery often involves cell lysis, which yields a complex mixture of different host cell materials. Host cell
Tim Neijenhuis, Olivier Le Bussy, Geoffroy Geldhof, Marieke E Klijn, Marcel Ottens   +4 more
wiley   +1 more source

Best Practices in Physiologically Based Pharmacokinetic (PBPK) Modeling

CPT: Pharmacometrics &Systems Pharmacology, Volume 15, Issue 7, July 2026.
ABSTRACT Physiologically based pharmacokinetic (PBPK) modeling is a mechanistic cornerstone of model‐informed drug development (MIDD), providing evidence for regulatory decisions. PBPK models integrate physiological and pharmacological data and have been applied across a plethora of contexts of use, including assessing drug–drug interactions (DDIs ...
Marylore Chenel, Andre Dallmann, Ibrahim Ince, Michaela Meyer, Jan‐Frederik Schlender, Donato Teutonico, Erik Sjögren   +6 more
wiley   +1 more source

Feature Learning applied to the Estimation of Tensile Strength at Break in Polymeric Material Design

Journal of Integrative Bioinformatics, 2016
Several feature extraction approaches for QSPR modelling in Cheminformatics are discussed in this paper. In particular, this work is focused on the use of these strategies for predicting mechanical properties, which are relevant for the design of ...
Fiorella Cravero, Jimena Martínez M., Gustavo Vazquez, Díaz Mónica F., Ignacio Ponzoni   +4 more
doaj   +1 more source

Practical Lithium–Sulfur Batteries: An Integrated Design Roadmap from High‐Loading Cathodes to High‐Energy Pouch Cells

Advanced Science, Volume 13, Issue 33, 15 June 2026.
This review presents an integrated design roadmap for practical lithium–sulfur batteries, moving beyond isolated material breakthroughs to the synergistic combination of three interdependent frontiers: Scale‐Up, Electrolyte‐Cathode Synergy, and AI/ML Data‐Driven Design.
Shihzad Shakil, Fan Wang, Lejun Fu, Yuye Huang, Hanhui Lei, Jiarui Huang, Terence Xiaoteng Liu   +6 more
wiley   +1 more source