Results 41 to 50 of about 7,878 (217)

β‐Triketone‐Based Ionizable Cationic Lipids Synthesized via Click Chemistry for siRNA Delivery

Advanced Science, EarlyView.
This study innovatively applies β‐triketone‐based click chemistry in the synthesis of ionizable cationic lipids (ICLs), which allows the generation of a lipid library in large quantities and in a short time. The ICLs identified achieved effective lipid nanoparticles‐mediated hepatic gene silencing in vivo using siRNA, and computational simulations are ...
Huatian Li, Haocheng Tang, Yiqing Mu, Shangyu Chen, Paul Edward Floreancig, Junmei Wang, Yixian Huang, Song Li   +7 more
wiley   +1 more source

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, Fayet, Guillaume, Joubert, Laurent, Rotureau, Patricia   +3 more
core   +3 more sources

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, Janhavi Nistane, Abhishek Sose, Harikrishna Sahu, Rampi Ramprasad   +4 more
wiley   +1 more source

QSPR-based calculation model for stability constants of new metal-thiosemicarbazone complexes with hybrid techniques

Tạp chí Khoa học Đại học Huế: Khoa học Tự nhiên
In the present study, we calculated the logb12 stability constant of twenty new ML2 complexes between thiosemicarbazone and metal ions based on the modelling techniques of the quantitative structure and property relationship (QSPR). The QSPR models were
Hoang Minh Nguyen, Nguyen Minh Quang
doaj   +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, Ronnie Andersson, Thomas Bierweiler, Patrik Ryttestal, Torsten Wik   +4 more
wiley   +1 more source

A Simple, Robust and Efficient Computational Method for n-Octanol/Water Partition Coefficients of Substituted Aromatic Drugs

Scientific Reports, 2017
In this paper, multiple linear regression (MLR) was used to build quantitative structure property relationship (QSPR) of n-octanol-water partition coefficient (logPo/w) of 195 substituted aromatic drugs. The molecular descriptors were calculated for each
Asrin Bahmani, Saadi Saaidpour, Amin Rostami   +2 more
doaj   +1 more source

Decoding Tattoo and Permanent Makeup Pigments: Linking Physicochemical Properties to Absorption, Distribution, Metabolism, and Elimination Profiles Using Quantitative Structure–Activity Relationship (QSAR)‐Based New Approach Methodologies (NAMs)

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, Ajay Vikram Singh, Preeti Bhardwaj, Tulika Rai, Sweta Vijay Nakhale, Amruta Shelar, Rajendra Patil, Peter Laux, Andreas Luch, Christopher J. Osgood, Michael W. Stacey   +10 more
wiley   +1 more source

Eccentric indices based QSPR evaluation of drugs for schizophrenia treatment

Heliyon
Schizophrenia is a long-term, serious mental health condition that affects how a person thinks, perceives, and behaves. This disorder often results in substantial difficulties in social interactions and work performance.
Muneeba Mansha, Sarfraz Ahmad, Zahid Raza   +2 more
doaj   +1 more source

Quantitative Analysis Reveals Hitchhiking Drives Polysorbate Hydrolase Persistence Via Host Cell Protein–Antibody Interactions

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, Lukas Griesinger, Matthias Franzreb, Simon Kluters   +3 more
wiley   +1 more source

Friction sensitivity of nitramine energetic materials: a prediction based on genetic function approximation

FirePhysChem, 2022
In this paper, we report a quantitative structure-property relationship (QSPR) model development for friction sensitivity prediction of nitramine energetic materials.
Sergey V. Bondarchuk
doaj   +1 more source