Results 51 to 60 of about 25,115,513 (232)
Machine Learning for Green Solvents: Assessment, Selection and Substitution
Advanced Science, EarlyView.Environmental regulations have intensified demand for green solvents, but discovery is limited by Solvent Selection Guides (SSGs) that quantify solvent sustainability. Training a machine learning model on GlaxoSmithKline SSG, a database of sustainability metrics for 10,189 solvents, GreenSolventDB is developed. Integrated with Hansen solubility metrics,
Rohan Datta +4 more
wiley +1 more source
AI in chemical engineering: From promise to practice
AIChE Journal, EarlyView.Abstract Artificial intelligence (AI) in chemical engineering has moved from promise to practice: physics‐aware (gray‐box) models are gaining traction, reinforcement learning complements model predictive control (MPC), and generative AI powers documentation, digitization, and safety workflows.
Jia Wei Chew +4 more
wiley +1 more source
Advanced Intelligent Discovery, EarlyView.This study applies QSAR‐based new approach methodologies to 90 synthetic tattoo and permanent makeup pigments, revealing systemic links between their physicochemical properties and absorption, distribution, metabolism, and elimination profiles. The correlation‐driven analysis using SwissADME, ChemBCPP, and principal component analysis uncovers insights
Girija Bansod +10 more
wiley +1 more source
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
Journal of Hazardous Materials Letters, 2023 The impact of chain length on the retention and transport of perfluorocarboxylic acids (PFCAs) in a quartz sand was investigated. Short-chain (C4–C7: PFBA, PFPeA, PFHxA, PFHpA) and long-chain (C8–C10: PFOA, PFNA, PFDA) PFCAs were selected as a ...
Ying Lyu, Baohua Wang, Mark L. Brusseau
doaj +1 more source
QSPR analysis of bioconcentrating ability of individual avermectins
Химическая безопасность / Chemical Safety Science, 2020 В настоящий момент распространение коронавируса представляет собой глобальную проблему для человечества. Одним из перспективных соединений для борьбы с коронавирусом SARS-CoV-2 является ивермектин - комплекс полусинтетических производных природных авермектинов, которые уже много лет эффективно используются в медицине, ветеринарии и сельском хозяйстве ...
openaire +1 more source
Biotechnology and Bioengineering, EarlyView.ABSTRACT Polysorbate‐degrading host cell proteins (HCPs) represent a critical challenge in the manufacturing of monoclonal antibody therapeutics due to their potential to persist during downstream processing. While their enzymatic activity has been characterized, the role of direct HCP‐mAb interactions, particularly those involving polysorbate ...
Melanie Maier +3 more
wiley +1 more source
Modeling of the Acute Toxicity of Benzene Derivatives by Complementary QSAR Methods [PDF]
, 2013 A data set containing acute toxicity values (96-h LC50) of 69 substituted benzenes for fathead minnow (Pimephales promelas) was investigated with two Quantitative Structure- Activity Relationship (QSAR) models, either using or not using molecular ...
Bertinetto, Carlo +3 more
core
Development of a QSPR model for predicting thermal stabilities of nitroaromatic compounds taking into account their decomposition mechanisms [PDF]
, 2010 International audienceThe molecular structures of 77 nitroaromatic compounds have been correlated to their thermal stabilities by combining the quantitative structure-property relationship (QSPR) method with density functional theory (DFT). More than 300
Adamo, Carlo +3 more
core +3 more sources