(Press-News.org) A new online platform to explore computationally calculated chemical reaction pathways has been released, allowing for in-depth understanding and design of chemical reactions.
Advances in computational chemistry have proven a great boon in the field of reaction design, leading to the discovery of new reaction pathways for the synthesis of high-value compounds. Computational chemistry generates much data, and the process of organizing and visualizing this data is vital to be able to utilize it for future research.
A team of researchers from Hokkaido University, led by Professor Keisuke Takahashi at the Faculty of Chemistry and Professor Satoshi Maeda at the Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), have developed a centralized, interactive, and user-friendly platform, Searching Chemical Action and Network (SCAN), to explore reaction pathways generated by computational chemistry. Their research was published in the journal Digital Discovery.
“From a computational viewpoint, chemical reactions can be considered as extremely complex networks that consist of numerous molecular interactions,” explains Takahashi. “Many tools have been developed to calculate these networks, such as the AFIR method we use at WPI-ICReDD. However, tools to explore these calculated networks are also needed, which led us to the current study.”
In broad strokes, all the raw data from AFIR calculations form a “data lake.” This data is then subjected to a pre-processing step, creating a “data warehouse.” Finally, the “data mart” accesses and retrieves data from the data warehouse and provides tools to visualize, analyze, and share the retrieved data.
“The pre-processing step is crucial,” Maeda elaborates. “The raw data form AFIR contains an immense amount of information, from which the key data required for the SCAN platform must be extracted. This key data is sufficient to allow the creation of an interactive reaction pathway map which can be searched and viewed.”
SCAN is accessible on the internet at https://scan.sci.hokudai.ac.jp/. The source code for SCAN is also publicly available.
“We have developed SCAN with a user-friendly graphic user interface,” concludes Takahashi. “Users can search and explore the chemical reaction path network generated by the first principle calculation (AFIR). It will aid in achieving a detailed understanding of complex chemical reaction pathways.”
END
Virtual exploration of chemical reactions
2023-07-03
[Attachments] See images for this press release:
ELSE PRESS RELEASES FROM THIS DATE:
Vaginal suppository containing lactobacilli can prevent recurrent cystitis in women
2023-07-03
Recurrent cystitis (RC) is a frequent infection of the urinary tract and bladder, which is highly prevalent among postmenopausal women. Under healthy circumstances, the human vagina is home to a host of beneficial intestinal bacteria, such as Lactobacilli. However, in the case of urinary tract infections (UTIs), there is a decrease in the abundance of Lactobacilli and an increase in pathogenic bacteria, such as Escherichia coli (E. coli).
Previous studies have shown that changes in vaginal microbiota are a key underlying reason for the development of UTIs. Further, a few clinical trials have demonstrated the utility of Lactobacillus-containing vaginal ...
Amazon dolphins at risk from fishing, dams and dredging
2023-07-03
Amazon river dolphins are under threat from fishing and proposed new dams and dredging, research shows.
Scientists used satellite tags to track eight dolphins in the Peruvian Amazon, to discover where they went in relation to fishing areas and proposed dams and dredging sites.
On average, 89% of the dolphins’ home “range” (the area they live in) was used for fishing.
Dolphins were found to be an average of 252km from the nearest proposed dam and 125km from the nearest proposed dredging site.
While these are significant distances, the dolphins’ ranges ...
Fewer teens now perceive themselves as overweight – international study of more than 745,000 adolescents
2023-07-03
A study involving more than 745,000 adolescents from 41 countries across Europe and North America identified an increase in the amount of teenagers who underestimate their body weight.
Tracking data from 2002 to 2018, the peer-reviewed findings, published today in Child and Adolescent Obesity, demonstrate a noticeable decrease in those who overestimate their weight too.
The team of international experts, who carried out the research, warn these shifting trends in body weight perception could reduce the effectiveness of public health interventions aimed at weight reduction in young people.
“During this impressionable age, body weight perception ...
Aston University appoints UK’s only Regius Professor of Pharmacy
2023-07-03
Professor Ian Wong has been appointed as Regius Professor of Pharmacy at Aston University
A Regius Professorship is a rare award bestowed on a university by the monarch - a mark of exceptionally high standards of research and teaching
Aston University’s Pharmacy School can trace its roots back to 1847.
Under embargo until 00:01 hrs BST 3 July 2023| Birmingham, UK
Aston University has appointed Professor Ian Wong as its new Regius Professor of Pharmacy.
Professor Wong is a pharmacoepidemiologist. His research focuses on the application ...
Why do we articulate more when speaking to babies and puppies?
2023-07-01
Babies and puppies have at least two things in common: aside from being newborns, they promote a positive emotional state in human mothers, leading them to articulate better when they speak. This finding is the result of research by an international team1 that included Alejandrina Cristia, a CNRS Researcher at the Laboratoire de sciences cognitives et psycholinguistique (LSCP) (CNRS/EHESS/ENS-PSL). Scientists studied the vocal behaviour of ten mothers to better understand why mothers articulate more when speaking to infants. Participants were asked to ...
COVID-19 vaccination reduced disease disparities between low- and high-income communities
2023-07-01
COVID-19 vaccination helped reduce disparities in disease incidence between low- and high-income communities, according to a new analysis led by Cedars-Sinai investigators.
While lower-income communities had lower vaccination rates than higher-income communities, the impact of vaccination on disease incidence was larger in lower-income communities. As a result, investigators say, vaccination led to reduced income-related disparities in COVID-19 incidence.
The findings were published today in the Morbidity and Mortality Weekly Report, a publication of the Centers for Disease Control and Prevention (CDC).
“This study is a unique demonstration ...
Immune-boosting therapy helps honey bees resist deadly viruses
2023-07-01
Scientists have successfully tested a novel way of boosting honey bees’ immune systems to help them fend off deadly viruses, which have contributed to the major losses of the critical pollinator globally.
In a new study, the research team, which includes entomologists with the University of Florida, the Agricultural Research Service-USDA, Louisiana State University and the University of Nebraska-Lincoln, showed that prompting honey bees’ cells to produce free radicals helped the bees weather a host of viruses. In fact, the treatment greatly reduced, and in some cases, nearly eliminated virus ...
Biomedical Sciences researcher gets $2.67 million grant to study cardiac disease in diabetes
2023-07-01
ATLANTA — Dr. Jun Zou, a research assistant professor in the Institute for Biomedical Sciences at Georgia State University, has received a five-year, $2.67 million federal grant to study the link between gut dysbiosis, an imbalance in the microbiota, and cardiac disease in diabetes.
The grant from the National Institutes of Health’s National Heart, Lung, and Blood Institute will be used to explore the role of diabetes-induced alteration of gut microbiota ...
US Department of Energy releases plan to ensure free, immediate, and equitable access to federally funded research
2023-06-30
WASHINGTON, D.C. — The U.S. Department of Energy (DOE) today released a plan to ensure the Department’s Federally funded research is more open and accessible to the public, researchers, and journalists as part of a broader effort by the Biden-Harris Administration to make government data more transparent. With 17 National Laboratories and scores of programs that fund university and private research, DOE directly supports thousands of research papers per year, and, when this plan goes into effect, those findings will be available ...
AI with volumetric thresholds facilitate opportunistic screening for splenomegaly
2023-06-30
Leesburg, VA, June 30, 2023—According to an accepted manuscript published in ARRS’ own American Journal of Roentgenology (AJR), using an automated deep-learning AI tool, as well as weight-based volumetric thresholds, might afford large-scale evaluation for splenomegaly on CT examinations performed for any indication.
Noting that, historically, the standard linear splenic measurements used as a surrogate for splenic volume yielded suboptimal performance in detecting volume-based splenomegaly, “the ...