Computational models for inferring biochemical networks [PDF]
, 2014 Biochemical networks are of great practical importance. The interaction of biological compounds in cells has been enforced to a proper understanding by the numerous bioinformatics projects, which contributed to a vast amount of biological information ...
Crina Grosan +20 more
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Evaluation of rate law approximations in bottom-up kinetic models of metabolism. [PDF]
, 2016 BackgroundThe mechanistic description of enzyme kinetics in a dynamic model of metabolism requires specifying the numerical values of a large number of kinetic parameters.
A Bordbar +49 more
core +4 more sources
Port-Hamiltonian modeling of non-isothermal chemical reaction networks [PDF]
Journal of Mathematical Chemistry, 2018 zbMATH Open Web Interface contents unavailable due to conflicting licenses.
Wang, Li +2 more
openaire +4 more sources
Prediction of Compound Synthesis Accessibility Based on Reaction Knowledge Graph
Molecules, 2022 With the increasing application of deep-learning-based generative models for de novo molecule design, the quantitative estimation of molecular synthetic accessibility (SA) has become a crucial factor for prioritizing the structures generated from ...
Baiqing Li, Hongming Chen
doaj +1 more source
A continuous reaction network that produces RNA precursors
Proceedings of the National Academy of Sciences of the United States of America, 2020 Significance RNA may have been the original polymer to arise spontaneously on the early Earth through natural geochemistry. Although direct physical evidence regarding early Earth’s geochemistry is extremely limited, complex chemical reaction networks ...
Ruiqin Yi +6 more
semanticscholar +1 more source
Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction [PDF]
Journal of Chemical Information and Modeling, 2021 Synthesis planning and reaction outcome prediction are two fundamental problems in computer-aided organic chemistry for which a variety of data-driven approaches have emerged.
Zhengkai Tu, Connor W. Coley
semanticscholar +1 more source
A Theoretical Approach to the Complex Chemical Evolution of Phosphorus in the Interstellar Medium
The Astrophysical Journal, 2023 The study of phosphorus chemistry in the interstellar medium has become a topic of growing interest in astrobiology because it is plausible that a wide range of P-bearing molecules were introduced in the early Earth by the impact of asteroids and comets ...
Marina Fernández-Ruz +2 more
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Chemical master versus chemical langevin for first-order reaction networks [PDF]
, 2008 Markov jump processes are widely used to model interacting species in circumstances where discreteness and stochasticity are relevant. Such models have been particularly successful in computational cell biology, and in this case, the interactions are ...
Higham, Desmond J., Khanin, Raya
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Estimation and discrimination of stochastic biochemical circuits from time-lapse microscopy data. [PDF]
PLoS ONE, 2012 The ability of systems and synthetic biologists to observe the dynamics of cellular behavior is hampered by the limitations of the sensors, such as fluorescent proteins, available for use in time-lapse microscopy.
David Thorsley, Eric Klavins
doaj +1 more source
A chemical-reaction-optimization-based neuro-fuzzy hybrid network for stock closing price prediction
Financial Innovation, 2019 Accurate prediction of stock market behavior is a challenging issue for financial forecasting. Artificial neural networks, such as multilayer perceptron have been established as better approximation and classification models for this domain.
S. Nayak, B. Misra
semanticscholar +1 more source