Results 141 to 150 of about 3,260,181 (300)

Multi-Endpoint Prediction of Bioactivity and ADMET Properties Coupled with Multi-Objective Optimization in Molecular Descriptor Space for Candidate ERα Antagonists

Pharmaceuticals
Objectives: Candidate estrogen receptor alpha (ERα) antagonists should combine strong inhibitory activity with favorable absorption, distribution, metabolism, excretion, and toxicity (ADMET)-related properties.
Yu Cui, Yuchao Qiao, Hao Ren, Lixia Qiu
doaj   +1 more source

Epigenetic reprogramming of lineage switching in cancer

FEBS Letters, EarlyView.
Cancer cells rarely commit to a single identity. Epigenetic mechanisms and tumor microenvironment cues push epithelial cells toward flexible, hybrid states that can shift into mesenchymal, neuroendocrine, or stem‐like fates, driving metastasis, drug resistance, and tumor heterogeneity. Targeting the epigenetic regulators behind these transitions, using
Ezgi Boyvatlı, Burcu Akman, Ezgi Bağırsakçı, Nese Atabey, Serap Erkek‐Ozhan   +4 more
wiley   +1 more source

Molecular Polarizability as a Descriptor for Molecular Conductance [PDF]

, 2014
: We studied the relationship between the polarizability and the molecular conductance that arises in the response of a molecule to an external electric field.

core  

Leveraging molecular descriptors and explainable machine learning for monomer conversion prediction in photoinduced electron transfer-reversible addition-fragmentation chain transfer polymerization

Scientific Reports
This study presents a molecular descriptor-based machine learning (ML) architecture for predicting monomer conversion in photoinduced electron transfer-reversible addition-fragmentation chain transfer (PET-RAFT) polymerization systems. Unlike traditional
Berna Alemdag, Azra Kocaarslan, Gözde Kabay   +2 more
doaj   +1 more source

The microbiome in human skin aging

FEBS Letters, EarlyView.
Age‐related skin changes encompass the well‐known visible phenotypic alterations, together with microbiome dysbiosis and a series of molecular aging hallmarks. These hallmarks characterize not only a fully stablished aged phenotype but also the skin aging process itself.
Manuel Huerta Arana, Cornelia Wiegand, Omid Omrani, Mario Fabri   +3 more
wiley   +1 more source

A single molecular descriptor to predict solution behavior of therapeutic antibodies. [PDF]

Sci Adv, 2020
Kingsbury JS, Saini A, Auclair SM, Fu L, Lantz MM, Halloran KT, Calero-Rubio C, Schwenger W, Airiau CY, Zhang J, Gokarn YR.   +10 more
europepmc   +1 more source

Autophagy and mitophagy in pancreatic β‐cell homeostasis and their involvement in diabetes pathophysiology

FEBS Letters, EarlyView.
This review focuses on the role of autophagy and mitophagy in maintaining pancreatic β‐cell function and homeostasis. We discuss how genetic defects affecting these pathways contribute to the development of type 1, type 2, monogenic, and gestational diabetes. We further explore their potential as therapeutic targets. Created in BioRender.
Yunkyeong Lee, Mingming Tong, Anna L. Gloyn   +2 more
wiley   +1 more source

Evaluation of chirality descriptors derived from SMILES heteroencoders

Journal of Cheminformatics
Molecular representations of chirality, derived from latent space vectors (LSVs) of SMILES heteroencoders, were explored to train machine learning models to predict chiral properties, and were compared to conventional circular fingerprints.
Natalia Baimacheva, Xinyue Gao, Joao Aires-de-Sousa   +2 more
doaj   +1 more source

Golgi enzymes are retrieved from the plasma membrane to the trans‐Golgi network

FEBS Letters, EarlyView.
Golgi enzymes are traditionally considered resident proteins retained within the Golgi apparatus. Here, we demonstrate that a subset transiently reaches the cell surface and is subsequently retrieved to the trans‐Golgi network via retrograde transport. Using a nanobody‐based toolkit, we uncover a dynamic trafficking cycle of several Golgi enzymes.
Dominik P. Buser, Tina Junne
wiley   +1 more source

Indices analysis of hexa organic molecular structures together with fundamental insights of a novel connectivity index

Main Group Metal Chemistry
Topological indices play a central role in mathematical chemistry for correlating structural features of molecular graphs with physicochemical properties.
Noreen Tahira, Salman Muhammad
doaj   +1 more source