Results 51 to 60 of about 822,154 (239)

A GNN-Based QSPR Model for Surfactant Properties

Colloids and Interfaces
Surfactants are among the most versatile molecules in the chemical industry because they can self-assemble in bulk solutions and at interfaces. Predicting the properties of surfactant solutions, such as their critical micelle concentration (CMC ...
Seokgyun Ham, Xin Wang, Hongwei Zhang, Brian Lattimer, Rui Qiao   +4 more
doaj   +1 more source

Genetic attenuation of ALDH1A1 increases metastatic potential and aggressiveness in colorectal cancer

Molecular Oncology, EarlyView.
Aldehyde dehydrogenase 1A1 (ALDH1A1) is a cancer stem cell marker in several malignancies. We established a novel epithelial cell line from rectal adenocarcinoma with unique overexpression of this enzyme. Genetic attenuation of ALDH1A1 led to increased invasive capacity and metastatic potential, the inhibition of proliferation activity, and ultimately ...
Martina Poturnajova, Zuzana Kozovska, Ondrej Pos, Kristina Pavlov, Sachin Gulati, Peter Makovicky, Kristina Jakic, Monika Burikova, Eva Sedlackova, Barbora Svitkova, Silvia Tyciakova, Vojtech Bystry, Nicolas Blavet, Boris Tichy, Matej Hrnciar, Jaroslav Budis, Miroslav Tomas, Peter Dubovan, Georgina Kolnikova, Veronika Repaska, Nikoleta Mojzesova, Eva Zomborska, Daniel Pindak, Michal Mego, Tomas Szemes, Miroslava Matuskova   +25 more
wiley   +1 more source

QSPR study of the retention/release property of odorant molecules in pectin gels using statistical methods

Journal of Taibah University for Science, 2017
The ACD/ChemSketch, MarvinSketch, and ChemOffice programmes were used to calculate several molecular descriptors of 51 odorant molecules (15 alcohols, 11 aldehydes, 9 ketones and 16 esters).
Assia Belhassan, Samir Chtita, Tahar Lakhlifi, Mohammed Bouachrine   +3 more
doaj   +1 more source

Network divergence analysis identifies adaptive gene modules and two orthogonal vulnerability axes in pancreatic cancer

Molecular Oncology, EarlyView.
Tumors contain diverse cellular states whose behavior is shaped by context‐dependent gene coordination. By comparing gene–gene relationships across biological contexts, we identify adaptive transcriptional modules that reorganize into distinct vulnerability axes.
Brian Nelson, Lyanne Delgado‐Coka, Natalia Marchenko, Luisa F. Escobar‐Hoyos, Kenneth R. Shroyer, Alisa Yurovsky, Trey Ideker, Gábor Balázsi, Thomas MacCarthy, Scott Powers   +9 more
wiley   +1 more source

Predictive modeling of visible-light azo-photoswitches’ properties using structural features

Journal of Cheminformatics
In this manuscript we present the strategy for modeling photoswitch properties (maximum absorption wavelength and thermal half-life of photoisomers) of visible-light azo-photoswitches using structural data.
Said Byadi, P. K. Hashim, Pavel Sidorov
doaj   +1 more source

Prediction of degradability of micropollutants by sonolysis in water with QSPR - a case study on phenol derivates

Ultrasonics Sonochemistry, 2022
The increasing quantity and variety of organic contaminants discharged into surface and groundwater increase the necessity of additional and suitable water treatment methods, which can be incorporated into existing wastewater treatment plants.
Judith Glienke, Willy Schillberg, Michael Stelter, Patrick Braeutigam   +3 more
doaj   +1 more source

SISSO: a compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates

, 2018
The lack of reliable methods for identifying descriptors - the sets of parameters capturing the underlying mechanisms of a materials property - is one of the key factors hindering efficient materials development.
Ahmetcik, Emre, Curtarolo, Stefano, Ghiringhelli, Luca M., Ouyang, Runhai, Scheffler, Matthias   +4 more
core   +1 more source

COMP–PMEPA1 axis promotes epithelial‐to‐mesenchymal transition in breast cancer cells

Molecular Oncology, EarlyView.
This study reveals that cartilage oligomeric matrix protein (COMP) promotes epithelial‐to‐mesenchymal transition (EMT) in breast cancer. We identify PMEPA1 (protein TMEPAI) as a novel COMP‐binding partner that mediates EMT via binding to the TSP domains of COMP, establishing the COMP–PMEPA1 axis as a key EMT driver in breast cancer.
Konstantinos S. Papadakos, Gilar Gorji‐bahri, Lejla Gradjan, Julia Zajac, Kacper Gil, Yvonne Thokozile Nduku, Anna M. Blom   +6 more
wiley   +1 more source

Chemical Graph Theory for Property Modeling in QSAR and QSPR—Charming QSAR & QSPR

Mathematics, 2020
Quantitative structure-activity relationship (QSAR) and Quantitative structure-property relationship (QSPR) are mathematical models for the prediction of the chemical, physical or biological properties of chemical compounds.
Paulo C. S. Costa, Joel S. Evangelista, Igor Leal, Paulo C. M. L. Miranda   +3 more
doaj   +1 more source

Engineered extracellular vesicles enriched with the miR‐214/199a cluster enhance the efficacy of chemotherapy in ovarian cancer

Molecular Oncology, EarlyView.
Loss of the miR‐214/199a cluster is associated with recurrence in ovarian cancer. Engineered small extracellular vesicles (m214‐sEVs) elevate miR‐214‐3p/miR‐199a‐5p in tumor cells, suppress β‐catenin, TLR4, and YKT6 signaling, reprogram tumor‐derived sEV cargo, reduce chemoresistance and migration, and enhance carboplatin efficacy and survival in ...
Weida Wang, Ayesha Alvero, Yi Qin, Mingjin Wang, Alexandra Fox, Yanfeng Li, Michael Millman, Amy Kemper, Gil Mor, Xian Shuang Liu, Michael Chopp, Zheng Gang Zhang, Yi Zhang   +12 more
wiley   +1 more source