Results 51 to 60 of about 7,878 (217)

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, Duce, Celia, Héberger, Károly, Solaro, Roberto   +3 more
core  

Multimodal Chromatography in the Downstream Processing of mAb‐Based Products: Mechanisms, Strategies, and Applications

Biotechnology and Bioengineering, EarlyView.
ABSTRACT Multimodal chromatography has emerged as a powerful tool for the purification of monoclonal antibodies (mAbs) and their derivatives—including antibody fragments (Fabs), Fc‐fusions, bispecific (BsAb), and antibody–drug conjugates (ADCs)—offering enhanced selectivity through the integration of ionic, hydrophobic, hydrogen‐bonding, and π–π ...
Amin Javidanbardan, Marco P․ C․ Marques, Ana M. Azevedo, Daniel G. Bracewell, Stephen Goldrick   +4 more
wiley   +1 more source

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, Fayet, Guillaume, Prana, Vinca, Rotureau, Patricia   +3 more
core   +4 more sources

Computational and Machine‐Learning Studies of Ethylene Oligomerization

Carbon and Hydrogen, EarlyView.
This review focuses on recent advances in computational and machine‐learning studies of ethylene oligomerization, highlighting mainstream catalyst systems based on Co, Ta, Ti, Zr, and Hf, with particular emphasis on Fe‐ and Cr‐based catalysts and their controlling factors governing reactivity and LAO distribution.
Zhixin Qin, Zhihui Song, Heying Feng, Li Jin   +3 more
wiley   +1 more source

QSPR analysis of distance-based structural indices for drug compounds in tuberculosis treatment

Heliyon
Tuberculosis (TB) is one of the most contagious diseases that has a greater mortality rate than HIV/AIDS and the cases of TB are feared to rise as a repercussion of the COVID-19 pandemic.
Micheal Arockiaraj, Francis Joseph H. Campena, A. Berin Greeni, Muhammad Usman Ghani, S. Gajavalli, Fairouz Tchier, Ahmad Zubair Jan   +6 more
doaj   +1 more source

Quantitative Structure-Property Relationships for Predicting the Retention Indices of Fragrances on Stationary Phases of Different Polarity [PDF]

, 2017
El objetivo de este trabajo fue el desarrollo de relaciones cuantitativas estructura–propiedad predictivas para el modelado de índices de retención (I) de fragancias, medidas en tres fases estacionarias de diferente polaridad: DB–225MS, HP5–MS y HP–1. Se
Duchowicz, Pablo Román, Pis Diez, Reinaldo, Rojas Villa, Cristian Xavier, Tripaldi, P.   +3 more
core   +1 more source

Using generalized quantitative structure–property relationship (QSPR) models to predict host cell protein retention in ion‐exchange chromatography

Journal of Chemical Technology &Biotechnology, EarlyView.
Abstract BACKGROUND Selecting an optimal chromatography resin during biopharmaceutical downstream process development is a great challenge. This is especially the case for recombinant subunit vaccines, where product properties vary greatly and recovery often involves cell lysis, which yields a complex mixture of different host cell materials. Host cell
Tim Neijenhuis, Olivier Le Bussy, Geoffroy Geldhof, Marieke E Klijn, Marcel Ottens   +4 more
wiley   +1 more source

Structure‐Aware Machine Learning for Polymers: A Hierarchical Graph Network for Predicting Properties From Statistical Ensembles

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, Yannik Köster, Timo Koswig, Punith Raviswamy, Subhash V. S. Ganti, Stefan Zechel, Christopher Kuenneth, Ulrich S. Schubert   +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, Guglielmo Maria Caporale, Paolo Paesani   +2 more
core   +3 more sources

Topological Coindices and Quantitative Structure-Property Analysis of Antiviral Drugs Investigated in the Treatment of COVID-19

Journal of Chemistry, 2022
SARS-CoV-2 is a new strain of coronavirus family that has never been previously detected in humans. This has grown into a huge public health issue that has affected people all around the world.
Syed Ajaz K. Kirmani, Parvez Ali, Jawed Ahmad   +2 more
doaj   +1 more source