Results 31 to 40 of about 93,666 (291)

Graph Networks for Molecular Design [PDF]

Machine Learning: Science and Technology, 2020
Deep learning methods applied to chemistry can be used to accelerate the discovery of new molecules. This work introduces GraphINVENT, a platform developed for graph-based molecular design using graph neural networks (GNNs). GraphINVENT uses a tiered deep neural network architecture to probabilistically generate new molecules a single bond at a time ...
Rocío Mercado, Tobias Rastemo, Edvard Lindelöf, Günter Klambauer, Ola Engkvist, Hongming Chen, Esben Jannik Bjerrum   +6 more
openaire   +1 more source

Molecular Networking-Guided Isolation of a Phenolic Constituent from Prunus mume Seed and Its Antioxidant and Anti-Inflammatory Activities

Foods, 2023
Prunus mume (Maesil) is used in health foods and alternative medicine in Korea. In the present study, the anti-inflammatory and antioxidant effects of phenolics from P. mume seed extracts were examined. First, the biological activities of various P. mume
Chang-Kwon Kim, Jayeon Yu, Mina Lee
doaj   +1 more source

Complex Systems Science: Dreams of Universality, Reality of Interdisciplinarity [PDF]

, 2012
Using a large database (~ 215 000 records) of relevant articles, we empirically study the "complex systems" field and its claims to find universal principles applying to systems in general. The study of references shared by the papers allows us to obtain
Bastian M., Börner K., Fox–Keller E., Galison P., Kessler M.M., Leydesdorff L., Nicolis G., Press W.H., Venturini T., Von Bertalanffy L.   +9 more
core   +4 more sources

Molecular Networks Regulating Meristem Homeostasis [PDF]

Molecular Plant, 2018
International ...
openaire   +4 more sources

The Molecular Design Research Network [PDF]

Toxicological Sciences, 2017
Herein, we provide an overview of a research network that is aimed at fostering interdisciplinary collaboration between chemists and toxicologists with the goal of rationally designing safer commercial chemicals. The collaborative is the Molecular Design Research Network (MoDRN) that was created in 2013 with funding from the EPA-National Science ...
Philip, Coish, Bryan W, Brooks, Evan P, Gallagher, Margaret, Mills, Terrance J, Kavanagh, Nancy, Simcox, Grace A, Lasker, Dianne, Botta, Stephanie C, Schmuck, Adelina, Voutchkova-Kostal, Jakub, Kostal, Melissa L, Mullins, Suzanne M, Nesmith, Karolina E, Mellor, Jone, Corrales, Lauren A, Kristofco, Gavin N, Saari, Baylor, Steele, Longzhu Q, Shen, Fjodor, Melnikov, Julie B, Zimmerman, Paul T, Anastas   +21 more
openaire   +2 more sources

Updates in metabolomics tools and resources: 2014-2015 [PDF]

, 2016
Data processing and interpretation represent the most challenging and time-consuming steps in high-throughput metabolomic experiments, regardless of the analytical platforms (MS or NMR spectroscopy based) used for data acquisition.
Misra, Biswapriya B., van der Hooft, Justin   +1 more
core   +1 more source

Brain Renin-Angiotensin System and Microglial Polarization: Implications for Aging and Neurodegeneration

Frontiers in Aging Neuroscience, 2017
Microglia can transform into proinflammatory/classically activated (M1) or anti-inflammatory/alternatively activated (M2) phenotypes following environmental signals related to physiological conditions or brain lesions. An adequate transition from the M1 (
Jose L. Labandeira-Garcia, Jose L. Labandeira-Garcia, Ana I. Rodríguez-Perez, Ana I. Rodríguez-Perez, Pablo Garrido-Gil, Pablo Garrido-Gil, Jannette Rodriguez-Pallares, Jannette Rodriguez-Pallares, Jose L. Lanciego, Jose L. Lanciego, Maria J. Guerra, Maria J. Guerra   +11 more
doaj   +1 more source

The Parallelism Motifs of Genomic Data Analysis [PDF]

, 2020
Genomic data sets are growing dramatically as the cost of sequencing continues to decline and small sequencing devices become available. Enormous community databases store and share this data with the research community, but some of these genomic data ...
Awan, Muaaz, Azad, Ariful, Brock, Benjamin, Buluc, Aydin, Egan, Rob, Ekanayake, Saliya, Ellis, Marquita, Georganas, Evangelos, Guidi, Giulia, Hofmeyr, Steven, Oliker, Leonid, Selvitopi, Oguz, Teodoropol, Cristina, Yelick, Katherine   +13 more
core   +2 more sources

Molecular hypergraph neural networks

The Journal of Chemical Physics
Graph neural networks (GNNs) have demonstrated promising performance across various chemistry-related tasks. However, conventional graphs only model the pairwise connectivity in molecules, failing to adequately represent higher order connections, such as multi-center bonds and conjugated structures.
Junwu Chen, Philippe Schwaller
openaire   +3 more sources

Functional and structural characterization of mouse Factor H-related B protein unveils a novel dimerization domain shared by FHR-B and FH

Frontiers in Immunology
Factor H-related proteins (FHRs) are found in mice, but their equivalence to human FHRs remains uncertain. This study identifies three FHRs in mouse plasma (FHR-B, FHR-C, and FHR-E) and focuses on characterizing FHR-B.
Adrián Martín-Ambrosio Doménech, Silvia González Sanz, Bárbara Márquez Tirado, Lucia Juana-López, Elena Goicoechea de Jorge, Santiago Rodríguez de Córdoba, Héctor Martín Merinero   +6 more
doaj   +1 more source