By Alexandre Varnek

30 tutorials and greater than a hundred routines in chemoinformatics, supported by means of on-line software program and information sets

Chemoinformatics is favourite in either educational and commercial chemical and biochemical learn world wide. but, till this detailed advisor, there have been no books supplying functional workouts in chemoinformatics tools. Tutorials in Chemoinformatics comprises greater than a hundred routines in 30 tutorials exploring key subject matters and techniques within the box. It takes an utilized method of the topic with a robust emphasis on problem-solving and computational methodologies.

Each educational is self-contained and comprises routines for college students to paintings via utilizing numerous software program applications. nearly all of the tutorials are divided into 3 sections dedicated to theoretical history, set of rules description and software program functions, respectively, with the latter part delivering step by step software program directions. all through, 3 forms of software program instruments are used: in-house courses built via the authors, open-source courses and advertisement courses that are to be had at no cost or at a modest price to teachers. The in-house software program and knowledge units can be found on a devoted significant other website.

Key issues and strategies coated in Tutorials in Chemoinformatics include:

  • Data curation and standardization
  • Development and use of chemical databases
  • Structure encoding via molecular descriptors, textual content strings and binary fingerprints
  • The layout of various and concentrated libraries
  • Chemical information research and visualization
  • Structure-property/activity modeling (QSAR/QSPR)
  • Ensemble modeling ways, together with bagging, boosting, stacking and random subspaces
  • 3D pharmacophores modeling and pharmacological profiling utilizing form analysis
  • Protein-ligand docking
  • Implementation of algorithms in a high-level programming language

Tutorials in Chemoinformatics is a perfect supplementary textual content for complex undergraduate and graduate classes in chemoinformatics, bioinformatics, computational chemistry, computational biology, medicinal chemistry and biochemistry. it's also a useful operating source for medicinal chemists, educational researchers and commercial chemists seeking to improve their chemoinformatics skills.

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Tutorials in Chemoinformatics by Alexandre Varnek

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