Results 71 to 80 of about 25,115,513 (232)
Prediction of physico-chemical properties for REACH based on QSPR models [PDF]
, 2013 International audienceQuantitative Structure Property Relationship models have been developed for the prediction of flash points of two families of organic compounds selected in the PREDIMOL French Project: amines and organic peroxides.
Adamo, Carlo +3 more
core +4 more sources
International Journal of Quantum ChemistryMalaria has a wide impact on the healthcare system, affecting everyone from hyperendemic areas who dearth access to medical treatment to international tourists returning to nonendemic regions with tertiary referral care.
Nadeem ul Hassan Awan +5 more
semanticscholar +1 more source
Macromolecular Rapid Communications, EarlyView.This work presents a structure‐aware graph convolutional network that models polymers as statistical ensembles to predict macroscopic properties. By combining topologically realistic graphs generated via kinetic Monte Carlo simulations with explicit molar mass distributions, the framework achieves high accuracy in classifying architectures and ...
Julian Kimmig +7 more
wiley +1 more source
Quoted Spreads and Trade Imbalance Dynamics in the European Treasury Bond Market [PDF]
Using high-frequency transaction data for the three largest European markets (France, Germany and Italy), this paper documents the existence of an asymmetric relationship between market liquidity and trading imbalances: when quoted spreads rise (fall ...
Alessandro Girardi +2 more
core +3 more sources
QSPR-driven prediction of analyte permeability for advancing CP-MIMS applications
Green Analytical ChemistryCondensed Phase-Membrane Introduction Mass Spectrometry (CP-MIMS) is a sustainable and highly versatile approach within the framework of Direct Mass Spectrometry techniques, which enables real-time determination of target analytes by integrating sampling,
Enmanuel Cruz Muñoz +4 more
doaj +1 more source
QSPR analysis of some agonists and antagonists of α-adrenergic receptors [PDF]
Medicinal Chemistry Research, 2014 Thirty-three compounds belonging to the sympatholytics and sympathomimetics were analyzed during the study. The biological activity data for the parameters of binding affinity to the α1- and α2-adrenergic receptors together with parameters of the logarithm of the partition coefficient n-octanol/water (log P) were performed using a semi-empirical ...
Kawczak, Piotr +2 more
openaire +2 more sources
Propellants, Explosives, Pyrotechnics, EarlyView.This work presents an approach for predicting the drop‐weight impact sensitivity of pure molecular explosives directly from 2D molecular graphs using physics‐informed artificial intelligence (AI) models. A dataset comprising experimentally measured sensitivities for 625 unique high‐explosive molecules is augmented with physics‐informed synthetic ...
Grant Hutchings +4 more
wiley +1 more source
The rational design of polymeric EUV resist materials by QSPR modelling [PDF]
, 2007 We present the initial results of the development of a qualitative structure property relationship (QSPR) model to guide in the design and synthesis of high-sensitivity, non-CAR materials for EUV lithography.
Blakey, Idriss +9 more
core +1 more source
Advanced Science, Volume 13, Issue 19, 2 April 2026.UHSR translates complex chemical behavior into clear and explainable equations. Applied to thin‐layer chromatography, it automatically uncovers the mathematical rules linking a molecule's structure to its polarity. This approach matches the accuracy of advanced AI while providing interpretable results, earning greater trust from chemists. The method is
Siyu Lou +4 more
wiley +1 more source
Scientific ReportsCOVID-19 patients often develop serious fungal infections like Aspergillosis, Candidiasis, and Mucormycosis, which are treated with antifungal drugs like Amphotericin B, Posaconazole, and Isavuconazole.
W. Tamilarasi, B. J. Balamurugan
doaj +1 more source