Natural products (NPs), often also referred to as secondary metabolites, are small molecules synthesised by living organisms. Natural products are of interest due to their bioactivity and in this context as starting points for the development of drugs and other bioactive synthetic products. In order to select compounds from virtual libraries, Ertl et al. developed a natural product likeness score which was later published as an open data, open source implementation. Here we present NaPLeS, an easily portable, containerised, open source web application based on open data to compute natural product likeness scores for chemical libraries.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6688286 | PMC |
| http://dx.doi.org/10.1186/s13321-019-0378-z | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
A moisture differential technique for extraction and maintenance of imported fire ant colonies under laboratory conditions.
Sci Rep
January 2025
National Center for Natural Products Research, The University of Mississippi, Mississippi, 38677, MS, USA.
Establishing and maintaining colonies of imported fire ants (IFA) (Hymenoptera: Formicidae) in the laboratory are crucial for research. Dehydration is one of the major mortality factors in IFA, and the ants tend to relocate from dry to moist places. In our laboratory, we developed a moisture differential technique to extract fire ant colonies from mound materials.
View Article and Find Full Text PDFAnalysis of the cardiotoxic and myorelaxant effects of camphor on fish of the Nile tilapia species (Oreochromis niloticus) (Linnaeus 1758).
Sci Rep
January 2025
Laboratory of Pharmacology and Toxicology of Natural Products, Biological Sciences Institute, Federal University of Pará (UFPA), UFPA Campus Belém, Rua Augusto Corrêa No 01 Guamá, Belém, PA, CEP: 66075 - 110, Brazil.
The present study aimed to characterize the behavior and evaluate the electromyographic (EMG), electrocardiographic (ECG), and respiratory responses of Nile tilapia (Oreochromis niloticus) when exposed to different concentrations of Camphor (CPR) as a potential anaesthetic in immersion and recovery baths. The goal was to determine the impact of CPR on muscle, cardiac, and respiratory functions, and assess its suitability as an anesthetic for tilapia. Therefore, juvenile fish (38.
View Article and Find Full Text PDFTransient pulsed discharge preparation of graphene aerogel supports asymmetric Cu cluster catalysts promote CO electroreduction.
Nat Commun
January 2025
School of Mechatronical Engineering, Beijing Institute of Technology, Beijing, 100081, China.
Designing asymmetrical structures is an effective strategy to optimize metallic catalysts for electrochemical carbon dioxide reduction reactions. Herein, we demonstrate a transient pulsed discharge method for instantaneously constructing graphene-aerogel supports asymmetric copper nanocluster catalysts. This process induces the convergence of copper atoms decomposed by copper chloride onto graphene originating from the intense current pulse and high temperature.
View Article and Find Full Text PDFA comparative methodological approach for argan forest classification using Landsat imagery.
Environ Monit Assess
January 2025
LMFE, Faculty of Sciences Semlalia, Cadi Ayyad University, 40000, Marrakesh, Morocco.
In the last decades, natural and anthropogenic pressures have caused observable changes in the argan landscape despite its significance in Morocco. Remote sensing data can be used to monitor these changes over time and provide information on vegetation health and land cover changes. This study assesses the performance of supervised methods (support vector machine, maximum likelihood, and minimum distance) and unsupervised classification method (Isodata) for mapping the argan forest in the Smimou area of Essaouira province using remote sensing data from Landsat-5 and Landsat-8 (1985 and 2019).
View Article and Find Full Text PDFImpact of operating parameters on the electrooxidation of methylene blue and ciprofloxacin: a comprehensive analysis and degradation pathway.
Environ Sci Pollut Res Int
January 2025
Environmental Science and Engineering Department (ESED), Indian Institute of Technology Bombay, Mumbai, 400076, India.
In recent decades, freshwater bodies have experienced significant stress due to the excessive disposal of dyes from textile industries and waste antibiotic discharges from pharmaceutical industries. The continuous disposal of these substances may harm the natural ecosystem and generate antibiotic resistance in living organisms. Conventional treatment facilities are inadequate in treating these contaminants effectively, leading to a focused interest in advanced technologies, such as electrooxidation.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!