Results 61 to 70 of about 16,010 (186)
Benign by design: A paradigm shift in cosmetic ingredient development
International Journal of Cosmetic Science, EarlyView.Benign by design strategies enable the creation of biodegradable cosmetic ingredients, reducing environmental persistence while maintaining the intended biological activity. This work compiles design rules and tools to guide the development of more sustainable molecules for the cosmetics industry.
Sandra Mota +3 more
wiley +1 more source
Journal of Applied Polymer Science, Volume 143, Issue 25, July 5, 2026.This study develops an interpretable machine‐learning framework to predict multiple properties of polymer composites based on composition and processing variables. By combining ensemble models with composition‐based feature generation and SHAP‐based interpretation, the approach reveals composition‐property relationships and supports efficient multi ...
Dong Ryeol Shin, Sung Kwang Lee
wiley +1 more source
Digital twins to accelerate target identification and drug development for immune‐mediated disorders
FEBS Open Bio, Volume 16, Issue 6, Page 1048-1059, June 2026.Digital twins integrate patient‐derived molecular and clinical data into personalised computational models that simulate disease mechanisms. They enable rapid identification and validation of therapeutic targets, prediction of drug responses, and prioritisation of candidate interventions.
Anna Niarakis, Philippe Moingeon
wiley +1 more source
QSAR, Molecular Docking and protein ligand interaction fingerprint studies of N-phenyl dichloroacetamide derivatives as anticancer agents [PDF]
Trends in Pharmaceutical Sciences, 2016 Dichloroacetate (DCA) is a pyruvate mimetic compound that stimulates the activity of the enzyme pyruvate dehydrogenase (PDH) through inhibition of the enzyme pyruvate dehydrogenase kinases (PDK1-4).
Masood Fereidoonnezhad +5 more
doaj
Aquaculture, Fish and Fisheries, Volume 6, Issue 3, June 2026.ABSTRACT Aquaculture has overtaken capture fisheries as the main source of aquatic animal protein, marking a critical step in global food security. Yet, rapid intensification faces major challenges, including disease outbreaks, environmental degradation, and dependence on wild‐caught fish for feed.
Suvadip Ghara +8 more
wiley +1 more source
Journal of Computer-Aided Molecular Design, 2010 The average error of pIC50 prediction reported for 140 structures in make-and-test applications of topomer CoMFA by four discovery organizations is 0.5. This remarkable accuracy can be understood to result from a topomer pose's goal of generating field differences only at lattice intersections adjacent to intended structural change.
openaire +2 more sources
A review on the structural characterization of nanomaterials for nano-QSAR models
Beilstein Journal of NanotechnologyQuantitative structure–activity relationship (QSAR) models are routinely used to predict the properties and biological activity of chemicals to direct synthetic advances, perform massive screenings, and even to register new substances according to ...
Salvador Moncho +3 more
doaj +1 more source
Artificial Intelligence for Bone: Theory, Methods, and Applications
Advanced Intelligent Discovery, Volume 2, Issue 3, June 2026.Advances in artificial intelligence (AI) offer the potential to improve bone research. The current review explores the contributions of AI to pathological study, biomarker discovery, drug design, and clinical diagnosis and prognosis of bone diseases. We envision that AI‐driven methodologies will enable identifying novel targets for drugs discovery. The
Dongfeng Yuan +3 more
wiley +1 more source
Molecules, 2015 Herpes simplex virus infections have been described in the medical literature for centuries, yet the the drugs available nowadays for therapy are largely ineffective and low oral bioavailability plays an important role on the inefficacy of the treatments.
Juliana F. R. Mello +10 more
doaj +1 more source