The quality of experimental data for chemical reactions is a critical consideration for any reaction-driven study. However, the curation of reaction data has not been extensively discussed in the literature so far. Here, we suggest a 4 steps protocol that includes the curation of individual structures (reactants and products), chemical transformations, reaction conditions and endpoints. Its implementation in Python3 using CGRTools toolkit has been used to clean three popular reaction databases Reaxys, USPTO and Pistachio. The curated USPTO database is available in the GitHub repository (Laboratoire-de-Chemoinformatique/Reaction_Data_Cleaning).
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http://dx.doi.org/10.1002/minf.202100119 | DOI Listing |
Aesthetic Plast Surg
January 2025
Department of Plastic, Reconstructive and Aesthetic Surgery, Academic Hospital Feldkirch, Carinagasse 47, 6807, Feldkirch, Austria.
Introduction: Primary axillary hyperhidrosis significantly impacts the quality of life of affected individuals. miraDry, a non-invasive local precisely controlled thermal energy procedure, represents a promising treatment option. This retrospective analysis aimed to evaluate the treatment success and patient safety following miraDry procedure in the treatment of primary axillary hyperhidrosis.
View Article and Find Full Text PDFSci Rep
January 2025
Department of Pediatrics, Children's Medical Center, The First Hospital of Jilin University, Lequn Branch, No. 3302 Jilin Road, Changchun, 130021, China.
The global spread of the novel coronavirus disease 2019, caused by SARS-CoV-2 virus, impacts individuals of all age groups, including lactating women and children. Concerns have been raised regarding the potential transmission of SARS-CoV-2 from mother to child, following the discovery of SARS-CoV-2 RNA in human milk. Therefore, this study aims to investigate whether the Omicron novel coronavirus variants are transmitted through human milk.
View Article and Find Full Text PDFExpert Opin Drug Saf
January 2025
Shenzhen Institute of Pharmacovigilance and Risk Management, Shenzhen, Guangdong, China.
Background: The aims of this study were to promote the rational use and supervision of dextromethorphan (DM). This study analyzed serious adverse events such as addiction and mental disorders caused by DM in Shenzhen and the behavioral characteristics of people suspected of abusing DM on the Internet.
Methods: Adverse drug reaction/event (ADR/E) reports from 2017 to 2023 were extracted from the National Pharmaceutical Adverse Reaction Monitoring System database.
J Chem Theory Comput
January 2025
Department of Chemistry, University of Rome, Sapienza, P.le A. Moro 5, 00185 Rome, Italy.
The charge transfer (CT) reactions in nucleic acids are crucial for genome damage and repair and nanoelectronics using DNA as a molecular conductor. Previous experimental and theoretical works underlined the significance of nucleic acid structural dynamics on CT kinetics, requiring models that incorporate the dynamics of the nucleic acid, solvents, and counterions. Here, we investigated hole transfer kinetics in poly adenine single and double strands at various temperatures and the rate enhancement due to adenine-to-7-deazaadenine mutation by means of a QM/MM approach.
View Article and Find Full Text PDFReg Anesth Pain Med
January 2025
Psychiatry, Yale School of Medicine, New Haven, Connecticut, USA
Background/importance: Opioids continue to play a key role in managing acute postoperative pain, but their use contributes to adverse outcomes. Buprenorphine may offer effective analgesia with a superior safety profile.
Objective: To compare the efficacy and safety of buprenorphine with other opioids for acute postoperative pain management in adults.
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