Tutorials in Chemoinformatics

    By

    30 tutorials and more than 100 exercises in chemoinformatics, supported by online software and data sets Chemoinformatics is widely used in both academic and industrial chemical and biochemical research worldwide. Yet, until this unique guide, there were no books offering practical exercises in chemoinformatics methods. Tutorials in Chemoinformatics contains more than 100 exercises in 30 tutorials exploring key topics and methods in the field. It takes an applied approach to the subject with a strong emphasis on problem-solving and computational methodologies. Each tutorial is self-contained and contains exercises for students to work through using a variety of software packages. The majority of the tutorials are divided into three sections devoted to theoretical background, algorithm description and software applications, respectively, with the latter section providing step-by-step software instructions. Throughout, three types of software tools are used: in-house programs developed by the authors, open-source programs and commercial programs which are available for free or at a modest cost to academics. The in-house software and data sets are available on a dedicated companion website. Key topics and methods covered in Tutorials in Chemoinformatics include: Data curation and standardizationDevelopment and use of chemical databasesStructure encoding by molecular descriptors, text strings and binary fingerprintsThe design of diverse and focused librariesChemical data analysis and visualizationStructure-property/activity modeling QSAR/QSPREnsemble modeling approaches, including bagging, boosting, stacking and random subspaces3D pharmacophores modeling and pharmacological profiling using shape analysisProtein-ligand dockingImplementation of algorithms in a high-level programming language Tutorials in Chemoinformatics is an ideal supplementary text for advanced undergraduate and graduate courses in chemoinformatics, bioinformatics, computational chemistry, computational biology, medicinal chemistry and biochemistry. It is also a valuable working resource for medicinal chemists, academic researchers and industrial chemists looking to enhance their chemoinformatics skills.

    View more

    Number of Pages: 482
    Format(s): Hardback - ISBN: 9781119137962
    Publication Date:
    Listed in: Chemistry, Industrial chemistry, Computer science
    Publisher: John Wiley & Sons Inc

    Books by Alexandre Varnek

    Hardback

    RRP: £75.00

    Total: £66.21

    Save: £8.79 per copy!

    Side-Banner-Right-188px-fd.jpg
    Books TV & Movies

    You might also like...

    Latest from the blog

    Fantastic new recipe book from Sabrina Ghayour 'Sirocco'

    Sabrina Ghayour's long awaited second recipe book Sirocco is out this month and is a great follow up to Persianna. Read article

    Ten Great Bedtime Reads from The Great British Bookshop and Aspace

    We have teamed up with Aspace (www.aspace.co.uk) who create beautiful room for Children to bring you 10 great bedtime reads for your little ones. Read article

    Latest from Twitter

    • @TheGBBookshop - 2 years ago

      Lottery funding for dementia reading project £2m pledged for Reading Agency scheme to pair readers with dementia sufferers

      @TheGBBookshop - 2 years ago

      Harry Potter and the Cursed Child has held on to the number one spot for a sixth week #HarryPotter #CursedChild @littlebrown @pottermore

    • @TheGBBookshop - 2 years ago

      @thebookseller @MartinaCole @Jeffrey_Archer @Foyles

      @TheGBBookshop - 2 years ago

      Frith wins inaugural Klaus Flugge Prize for illustration t.co/U9P08h4XMG

    • @TheGBBookshop - 2 years ago

      RT @Gue_de_Bost: #Dordogneholidaycottage available Sept tweet to book for more info

      @TheGBBookshop - 2 years ago

      The editor is just back from france @HomeAwayUK! t.co/IWutTER1x7