Results 51 to 60 of about 3,379 (242)

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, EarlyView.
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

QGeoSEP: A Novel Multi‐Task Learning Framework Integrating Quantum, Geometric, and Semantic Features for Collaborative Prediction of Multiple Properties With Potential Application to Energetic Materials

Materials Genome Engineering Advances, EarlyView.
We introduce QGeoSEP, a multi‐task learning framework for accurate energetic material property prediction, with competitive performance against mainstream baselines and an accessible online tool for efficient molecular evaluation. ABSTRACT Accurate physicochemical property prediction is critical for the rational design of energetic materials (EMs), yet
Mingchi Gao, Zhijiang Yang, Tengxin Huang, Yingjun Zhang, Liangliang Wang, Junjie Ding, Mingtian Li   +6 more
wiley   +1 more source

Índice semi-empírico eletrotopológico: um novo descritor molecular usado em estudos de correlação quantitativa entre estrutura e retenção cromatográfica para compostos de interesse [PDF]

, 2009
Tese (doutorado) - Universidade Federal de Santa Catarina, Centro de Ciências Físicas e Matemáticas, Programa de Pós-Graduação em Química, Florianópolis, 2009.Neste trabalho, um novo índice topológico é proposto, baseado na observação de que a retenção ...
Souza, Érica Silva
core  

QSPR Analysis of Certain Graph Theocratical Matrices and Their Corresponding Energy

, 2017
In QSAR/QSPR study, topological indices are utilized to guess the bioactivity of chemical compounds. In this paper, we study the QSPR analysis of certain graph theocratical matrices and their corresponding energy. Our study reveals some important results
Ratnamma G. Boli, Vijay M. Gadag, Sunilkumar M. Hosamani, Bhagyashri B. Kulkarni   +3 more
core   +1 more source

Block relevance (BR) analysis and polarity descriptors in property-based drug design

ADMET and DMPK, 2018
Block Relevance (BR) analysis is a tool to interpret QSPR/PLS models which can provide the information content of any physicochemical determinant used in property-based drug discovery; its application for the characterization of experimental polarity ...
Giuseppe Ermondi, Giulia Caron
doaj   +1 more source

Similarity‐Driven Framework for Efficient Polymer Property Prediction Under Data Scarcity Scenarios

Journal of Polymer Science, EarlyView.
A new approach, based on structural and chemical similarities between polymers, is proposed to improve the performance of artificial neural networks in predicting the glass transition temperature under data‐scarce conditions. ABSTRACT Predicting polymer properties directly from chemical structure is essential for the rational design of advanced ...
Amaia Elizaran Mendarte, Gustavo A. Schwartz   +1 more
wiley   +1 more source

QSPR Treatment of Solvent Scales

, 2019
The results of the quantitative structure−property relationship (QSPR) analysis of 45 different solvent scales and 350 solvents using the CODESSA program are presented.
Sulev Sild (2155315), Mati Karelson (748846), Tarmo Tamm (2084818), Alan R. Katritzky (455231), Yilin Wang (490921)   +4 more
core   +1 more source

The influence of chain length on the sorption of C4-C10 perfluorocarboxylic acids during transport in a sand

Journal of Hazardous Materials Letters, 2023
The impact of chain length on the retention and transport of perfluorocarboxylic acids (PFCAs) in a quartz sand was investigated. Short-chain (C4–C7: PFBA, PFPeA, PFHxA, PFHpA) and long-chain (C8–C10: PFOA, PFNA, PFDA) PFCAs were selected as a ...
Ying Lyu, Baohua Wang, Mark L. Brusseau
doaj   +1 more source

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

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