Results 51 to 60 of about 6,707 (205)

Finishing treatment processes for micropollutant degradation at the outlet of WWTP: Bibliometric analysis and QSPR/QSAR modeling [PDF]

Micropollutants are substances, both synthetic and natural, that are discharged into the environment from point and non-point sources, which typically come from wastewater treatment plants (WWTP), enter the environment with treated wastewater and may be ...
Yunzhi, Li, Julien , G.Mahy, Stéphanie, D. Lambert   +2 more
core   +2 more sources

Advancing Safety and Sustainability in Nanomaterials Industry: Methodological, Business, and Regulatory Implications

Business Strategy and the Environment, EarlyView.
ABSTRACT The rapid proliferation of chemicals and nanomaterials (CNMs) has resulted in significant cross‐sector innovation, delivering product enhancements such as improved UV protection and waterproof textiles. However, these advances present urgent challenges regarding human safety, environmental hazards, and regulatory compliance. Despite the recent
Alessandra Fiorucci, Mario Miozza, Genc Alimehmeti, Alessandra Bonoli, Angelo Paletta   +4 more
wiley   +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

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  

Automated QSPR through competitive workflow

This paper describes a novel software architecture, Competitive Workflow, which implements workflow as a distributed and competitive multi-agent system. The implementation of a competitive workflow architecture designed to model important computer-aided ...
Cartmell J, Enoch S, Krstajic D, Bowen J, Leahy DE   +4 more
core   +5 more sources

Partial Least Square and Hierarchical Clustering in ADMET Modeling: Prediction of Blood – Brain Barrier Permeation of α-Adrenergic and Imidazoline Receptor Ligands

Journal of Pharmacy & Pharmaceutical Sciences, 2013
PURPOSE. Rate of brain penetration (logPS), brain/plasma equilibration rate (logPS-brain), and extent of blood-brain barrier permeation (logBB) of 29 α-adrenergic and imidazoline-receptors ligands were examined in Quantitative-Structure-Property ...
Katarina Nikolic, Slavica Filipic, Adam Smoliński, Roman Kaliszan, Danica Agbaba   +4 more
doaj   +1 more source

Artificial intelligence empowers targeted protein degradation: Core technological innovations, multi‐scenario applications, and translational prospects

Smart Molecules, EarlyView.
AI is transforming TPD by improving the design, prediction, and optimization of degraders such as PROTACs, molecular glues, and LYTACs. This review summarizes key AI‐driven advances, highlights applications across drug discovery stages, and discusses remaining challenges and future directions for accelerating the development of therapies against ...
Shuanglin Qin, Rui Peng, Guangshuai Zhang, Si Yan, Jin Xiao, Zishu Liu, Ziyu Tan, Qingqing Xie, Shangjie Li, Wei Luo, Xiaohe Xiao   +10 more
wiley   +1 more source

A QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP (QSPR) EVALUATION OF CRITICAL VOLUME OF UNSATURATED HYDROCARBON ALKENES AND ALKYNES USING SIMPLE CONNECTIVITY INDICES

Reaktor, 2009
A quantitative structure-property relationships (QSPR) was used in this study to relate the critical volume (Vc) of unsaturated hydrocarbons alkenes and alkynes compounds to their molecular structures.
Oman Zuas, Dyah Styarini
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) C.M. de Lange   +26 more
wiley   +1 more source

Design Considerations for Polymer–Deep Eutectic Solvent Hybrid Systems for Transdermal Drug Delivery

Journal of Applied Polymer Science, Volume 143, Issue 40, October 20, 2026.
Deep eutectic solvents (DESs) act as tunable, green excipients that modulate polymer structure–property relationships to enhance drug solubility, skin permeation, stability, and controlled release. Through hydrogen‐bond interactions, DES–polymer hybrid systems enable improved transdermal performance, offering a rational, design‐driven platform for ...
Madhavi Kailas Kapale, Madhur Kulkarni, Pranav J. Shah, Furqan A. Maulvi   +3 more
wiley   +1 more source