Recent advances in mass spectrometry-based computational metabolomics
The computational metabolomics field brings together computer scientists, bioinformaticians,
chemists, clinicians, and biologists to maximize the impact of metabolomics across a wide …
chemists, clinicians, and biologists to maximize the impact of metabolomics across a wide …
Deep learning for metabolic pathway design
The establishment of a bio-based circular economy is imperative in tackling the climate crisis
and advancing sustainable development. In this realm, the creation of microbial cell factories …
and advancing sustainable development. In this realm, the creation of microbial cell factories …
Using graph neural networks for site-of-metabolism prediction and its applications to ranking promiscuous enzymatic products
Motivation While traditionally utilized for identifying site-specific metabolic activity within a
compound to alter its interaction with a metabolizing enzyme, predicting the site-of …
compound to alter its interaction with a metabolizing enzyme, predicting the site-of …
Pickaxe: a Python library for the prediction of novel metabolic reactions
Background Biochemical reaction prediction tools leverage enzymatic promiscuity rules to
generate reaction networks containing novel compounds and reactions. The resulting …
generate reaction networks containing novel compounds and reactions. The resulting …
Enzyme-Driven LC–HRMS Approach for Specific Recognition of 12α-Hydroxy Bile Acids
AQ Zhao, JY Zheng, C Chen, LF Liu… - Analytical Chemistry, 2024 - ACS Publications
The synthesis of 12α-hydroxylated bile acids (12HBAs) and non-12α-hydroxylated bile acids
(non-12HBAs) occurs via classical and alternative pathways, respectively. The composition …
(non-12HBAs) occurs via classical and alternative pathways, respectively. The composition …
Multi-omics strategy reveals that Cordyceps sinensis ameliorates sepsis-associated acute kidney injury via reprogramming of mitochondrial energy metabolism and …
L Chen, T Yang, J Wu, G Cheng, M Zhao… - Acta Materia …, 2024 - scienceopen.com
Cordyceps sinensis (CS) has been widely used as a dietary supplement or traditional
medicine for the prevention, treatment, and prognostication of various diseases, because of …
medicine for the prevention, treatment, and prognostication of various diseases, because of …
Combining Evolutionary Algorithms with Reaction Rules Towards Focused Molecular Design
Designing novel small molecules with desirable properties and feasible synthesis continues
to pose a significant challenge in drug discovery, particularly in the realm of natural …
to pose a significant challenge in drug discovery, particularly in the realm of natural …
Rule-Based Deconstruction and Reconstruction of Diterpene Libraries: Categorizing Patterns & Unravelling the Structural Landscape
Terpenoids make up the largest class of specialized metabolites with over 180,000 reported
compounds currently across all kingdoms of life. Their synthesis accentuates one of natures …
compounds currently across all kingdoms of life. Their synthesis accentuates one of natures …
Computational Approaches for the Design and Screening of Novel Biopolymers
K Shebek - 2024 - search.proquest.com
Reliance on polymers produced from traditional fossil fuel feedstocks has led to an increase
in greenhouse gas emissions and long-lived waste in the environment. Biopolymers offer an …
in greenhouse gas emissions and long-lived waste in the environment. Biopolymers offer an …