Results 41 to 50 of about 22,128,804 (198)
Advanced Intelligent Discovery, EarlyView.This research demonstrates that the combination of domain knowledge–based multiple regression, multi‐objective Bayesian optimization, and generative models is a suitable prediction tool for candidates of high refractive index polymers, even with the constraints in the model trained on limited data. The experimental validation can reproduce the proposed
Takuya Yokoo +3 more
wiley +1 more source
Índice semi-empírico topológico: desenvolvimento e aplicação de um novo descritor molecular em estudos de correlação quantitativa estrutura-propriedade (QSPR) [PDF]
, 2003 Tese (doutorado) - Universidade Federal de Santa Catarina, Centro de Ciências Físicas e Matemáticas. Programa de Pós-Graduação em Química.Neste estudo um novo descritor molecular - Índice Semi-Empírico Topológico (IET) - foi desenvolvido, a fim de ...
Junkes, Berenice da Silva
core
Molecular Determinants of Per- and Polyfluoroalkyl Substances Binding to Estrogen Receptors
ToxicsPer- and polyfluoroalkyl substances (PFAS) are environmentally persistent organofluorines linked to cancer, organ dysfunction, and other health problems.
Sahith Mada +6 more
doaj +1 more source
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 +4 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
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 +1 more
wiley +1 more source
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 +10 more
wiley +1 more source
Application of PAMPA technique and QSPR analysis in the evaluation of gastrointestinal absorption and design of new biologically active compounds [PDF]
, 2018 PAMPA (Parallel Artificial Membrane Permeability Assay) je brza i jednostavna in vitro tehnika za procenu gastrointestinalne apsorpcije. Zasniva se na pasivnoj difuziji ispitivanih supstanci kroz veštačku membranu koja simulira gastrointestinalni trakt.
Nikolić, Katarina +6 more
core +5 more sources
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