44 research outputs found
Data S1: Supplementary information and supplementary tables describing the data set used in this study
Data S2: R code for performing the multivariate analysis described in this study is provided in the enclosed R markdown files along with its output notebook in PDF file format
Design, synthesis and biological evaluation of thiosemicarbazones, hydrazinobenzothiazoles and arylhydrazones as anticancer agents with a potential to overcome multidrug resistance
Designing a regenerable stimuli-responsive grafted polymer-clay sorbent for filtration of water pollutants
e-Malaria: the schools malaria project
e-Malaria (http://emalaria.soton.ac.uk/) aims to bring together 16-18 year old school students with university researchers to explain aspects of computational drug design using the example of the hunt for a new anti-Malaria drug. Malaria kills a child every 30 seconds, and 40% of the world's population lives in countries where the disease is endemic. Resistance to existing drugs is increasing and there is a growing need for new compounds. This challenge is being offered to school students who will use a distributed drug search and selection system via a Web interface to design potential drugs. The project makes use of industrial code for the docking study (GOLD) and as such presents valuable lessons in how to achieve the integration of industrial programs into a free outreach environment. The results of the trials are displayed in an accessible manner, giving students an opportunity for discussion and debate both with peers and with university contacts. The initial project has been extended to provide a similar challenge for undergraduate chemists as part of a chemical informatics course at a level relevant to more advances chemical skills