Results 41 to 50 of about 481,445 (263)

Molecular graph contrastive learning with line graph

Pattern Recognition
Trapped by the label scarcity in molecular property prediction and drug design, graph contrastive learning (GCL) came forward. Leading contrastive learning works show two kinds of view generators, that is, random or learnable data corruption and domain knowledge incorporation.
Xueyuan Chen, Shangzhe Li, Ruomei Liu, Bowen Shi 0001, Jiaheng Liu, Junran Wu, Ke Xu 0001   +6 more
openaire   +4 more sources

Graph Transformation in Molecular Biology [PDF]

, 2005
In the beginning, one of the main fields of application of graph transformation was biology, and more specifically morphology. Later, however, it was like if the biological applications had been left aside by the graph transformation community, just to be moved back into the mainstream these very last years with a new interest in molecular biology.
Francesc Rosselló, Gabriel Valiente
openaire   +2 more sources

Microbiome‐blood–brain barrier interactions in aging — mechanisms and therapeutic potential

FEBS Letters, EarlyView.
Aging reshapes the gut microbiome (↓SCFA‐producing commensals; ↑pro‐inflammatory outputs), shifting circulating metabolites (↓SCFAs; ↑LPS, ↑TMAO, ↑PAA) that act at the BBB to increase nonspecific transcytosis, alter transport, and promote astrocyte reactivity, heightening brain vulnerability.
Daniel Cuervo‐Zanatta, Hari Baskar Balasubramanian, Amir Pasokh, Marietta Zille   +3 more
wiley   +1 more source

Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures

CoRR, 2020
The prediction of physicochemical properties from molecular structures is a crucial task for artificial intelligence aided molecular design. A growing number of Graph Neural Networks (GNNs) have been proposed to address this challenge. These models improve their expressive power by incorporating auxiliary information in molecules while inevitably ...
Shuo Zhang 0010, Yang Liu, Lei Xie 0006
openaire   +3 more sources

Bond-Length-Weighted Molecular Topological Indices for QSPR Modeling of Anti-Tuberculosis Drugs

Mathematics
This study introduces a new family of bond-length-weighted molecular topological indices (BWMTIs) within chemical graph theory and evaluates their applicability to quantitative structure–property relationship (QSPR) modeling of selected anti-tuberculosis
Don Chandana Gunawardhana, Medha Jaimini Gunaratna, Jayantha Lanel, Kissani Perera, Chathura Wanigasekara   +4 more
doaj   +1 more source

Partial depletion of plasminogen activator inhibitor‐1 decreases subcutaneous fat cell hypertrophy and liver cholesterol in high‐fat‐fed female mice

FEBS Letters, EarlyView.
Obesity raises blood levels of PAI‐1, a protein linked to metabolic dysfunction‐associated steatotic liver disease in people with obesity. In female mice fed a high‐fat diet, partially lowering PAI‐1 led to smaller subcutaneous fat cells and lower liver cholesterol, without changing body weight or insulin sensitivity.
Claudia E. Ramirez Bustamante, Robert Sharp, Pradip K. Saha, Elizabeth S. Anaya, Elizabeth L. Lieu, Evelyn L. de Groot, Pooja Patel, Mi Jeong Heo, Aaron R. Cox, Kang Ho Kim, Sean M. Hartig   +10 more
wiley   +1 more source

Target-Aware Molecular Graph Generation

, 2023
Generating molecules with desired biological activities has attracted growing attention in drug discovery. Previous molecular generation models are designed as chemocentric methods that hardly consider the drug-target interaction, limiting their practical applications.
Cheng Tan 0012, Zhangyang Gao, Stan Z. Li   +2 more
openaire   +3 more sources

QSPR analysis using stress sum based topological indices for predicting physicochemical properties of Hodgkin lymphoma drugs

Frontiers in Chemistry
Molecular graph theory has been widely used to represent the structure of chemical compounds and to study their physicochemical properties. In this work, we introduce a set of stress sum-based indices and examine their usefulness in describing the ...
A Sivaranjani, K Bharani Dharan, S Radha
doaj   +1 more source

On Irregularity Measures of Some Dendrimers Structures

Mathematics, 2019
A graph is said to be a regular graph if all its vertices have the same degree, otherwise, it is irregular. Irregularity indices are usually used for quantitative characterization of the topological structure of non-regular graphs.
Wei Gao, Muhammad Aamir, Zahid Iqbal, Muhammad Ishaq, Adnan Aslam   +4 more
doaj   +1 more source

Emerging experimental and computational methods for studying redox‐regulated structural transitions

FEBS Letters, EarlyView.
Redox reactions can reshape proteins and alter how they behave in cells, with important consequences for health and disease. This review explores emerging experimental and computational approaches for discovering these redox‐sensitive protein switches, revealing their structural effects, and predicting their behavior, opening new opportunities to ...
Tasneem Rass, Dana Reichmann, Gábor Erdős   +2 more
wiley   +1 more source