Results 31 to 40 of about 2,595 (161)

An Atom Counting QSPR Protocol [PDF]

QSAR & Combinatorial Science, 2008
AbstractA simple descriptor, viz the number of carbon (NC)/non‐hydrogenic (NNH) atoms present in a molecule, is proposed for the development of useful Quantitative Structure–Property–Relationship (QSPR) models. This work is prompted by that of Randic and Basak (J. Chem. Inf. Comput. Sci.
Santanab Giri, Dehesh R. Roy, Sofie Van Damme, Patrick Bultinck, Venkatesan Subramanian, Pratim K. Chattaraj   +5 more
openaire   +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

A QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP (QSPR) EVALUATION OF CRITICAL VOLUME OF UNSATURATED HYDROCARBON ALKENES AND ALKYNES USING SIMPLE CONNECTIVITY INDICES

Reaktor, 2009
A quantitative structure-property relationships (QSPR) was used in this study to relate the critical volume (Vc) of unsaturated hydrocarbons alkenes and alkynes compounds to their molecular structures.
Oman Zuas, Dyah Styarini
doaj   +1 more source

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

The round-robin approach applied to nanoinformatics: consensus prediction of nanomaterials zeta potential

Beilstein Journal of Nanotechnology
A key step in building regulatory acceptance of alternative or non-animal test methods has long been the use of interlaboratory comparisons or round-robins (RRs), in which a common test material and standard operating procedure is provided to all ...
Dimitra-Danai Varsou, Arkaprava Banerjee, Joyita Roy, Kunal Roy, Giannis Savvas, Haralambos Sarimveis, Ewelina Wyrzykowska, Mateusz Balicki, Tomasz Puzyn, Georgia Melagraki, Iseult Lynch, Antreas Afantitis   +11 more
doaj   +1 more source

Partial Least Square and Hierarchical Clustering in ADMET Modeling: Prediction of Blood – Brain Barrier Permeation of α-Adrenergic and Imidazoline Receptor Ligands

Journal of Pharmacy & Pharmaceutical Sciences, 2013
PURPOSE. Rate of brain penetration (logPS), brain/plasma equilibration rate (logPS-brain), and extent of blood-brain barrier permeation (logBB) of 29 α-adrenergic and imidazoline-receptors ligands were examined in Quantitative-Structure-Property ...
Katarina Nikolic, Slavica Filipic, Adam Smoliński, Roman Kaliszan, Danica Agbaba   +4 more
doaj   +1 more source

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

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

Using R topological indices for QSPR analysis of octanes

Main Group Metal Chemistry
Mathematical chemistry is the study of a chemical substance’s molecular structure as a graph and the use of computational methods and graph theory to mathematical problems. One important tool in this field that gives a network structure a numerical value
Denizler İsmail Hakkı, Çiftçi İdris
doaj   +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