Results 101 to 110 of about 75,103 (257)
Prediction of the Blood-Brain Barrier Permeability Using RP-18 Thin Layer Chromatography
Open Chemistry, 2019 The Blood-Brain Barrier (BBB) permeability is an important factor governing a drug’s ability to act upon the Central Nervous System. The measure of the BBB permeability used throughout this study is the log BB (the blood/brain partitioning coefficient ...
Sobańska Anna W. +2 more
doaj +1 more source
Advanced Materials, Volume 38, Issue 1, 2 January 2026.This review summarizes recent advances in metal‐based nanomaterials (MBNs) as multifunctional platforms for next‐generation diagnostics and nanodynamic therapies (NDTs), highlighting their structural tunability, diverse therapeutic modalities, and broad biomedical applications in oncology and infectious disease control.
Qihang Ding +11 more
wiley +1 more source
Building QSAR for HTS in vitro assays - a study for the prediction of Aryl hydrocarbon receptor activators [PDF]
, 2013 Ahmed Mohamed Abdelaziz +3 more
openalex +1 more source
Advanced Science, Volume 13, Issue 4, 19 January 2026.Conventional excited‐state proton transfer (ESPT) theories explain the kinetics of fluorescent photoacids, but face challenges for weakly or nonfluorescent ones. This missing link is bridged by making and dissecting series of green fluorescent protein chromophore derivatives with varied photoacidities via strategic substitutions. Structure‐photoacidity
Cheng Chen +3 more
wiley +1 more source
QSAR Models for Water Solubility of Organohalogen Compounds [PDF]
, 2023 Amita Kumari, Madhu Gupta
openalex +1 more source
Genetic programming in data mining for drug discovery [PDF]
, 2004 Genetic programming (GP) is used to extract from rat oral bioavailability (OB) measurements simple, interpretable and predictive QSAR models which both generalise to rats and to marketed drugs in humans. Receiver Operating Characteristics (ROC) curves
Barrett, S.J., Langdon, W.B.
core +2 more sources
Advanced Energy Materials, Volume 16, Issue 2, 14 January 2026.This perspective highlights how machine learning accelerates sustainable energy materials discovery by integrating quantum‐accurate interatomic potentials with property prediction frameworks. The evolution from statistical methods to physics‐informed neural networks is examined, showcasing applications across batteries, catalysts, and photovoltaics ...
Kwang S. Kim
wiley +1 more source
A Proteochemometric Model for Ligands of the SLC5 Transporter Family
Archiv der Pharmazie, Volume 359, Issue 1, January 2026.A novel proteochemometric model was developed to predict the activity and selectivity of SLC5 family inhibitors. The model's performance was validated using 10‐fold cross‐validation on publicly available datasets achieving Q2 = 0.79 and MSE < 0.32. Detailed analysis of the results enabled the identification of a new, previously unrecognized selectivity‐
Martin Juhás, Gerhard Ecker
wiley +1 more source
Artificial Intelligence-enabled cheminformatics approaches in Ayurveda-based drug discovery
International Journal of Ayurveda ResearchAyurveda contains a vast and diverse collection of botanicals, minerals, and classical formulations. Each Ayurvedic medicine often includes multiple components that act together on different biological pathways. This holistic approach naturally fits with
Aviral Apurva, Abhimanyu Kumar
doaj +1 more source