Cheminformatics approaches to fragment-based lead discovery, volume 34 of methods and principles in medicinal chemistry: Fragment-based approaches in. Chemical Information Sources/SIRCh/Cheminformatics/Introductory Resources Handbook of Chemoinformatics: From Data to Knowledge. 4 vol. Weinheim. Request Chapter PDF | Handbook of Chemoinformatics: From Data to Knowledge in 4 Volumes | Citations: 8 | IntroductionCorrelation TechniquesDigital.


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Machine learning in chemoinformatics and drug discovery - ScienceDirect

I have tried to recast the language of HCA into something more accessible to a computer scientist. Somewhere along the handbook of cheminformatics, my goal for the project changed from just a review of a book, to an attempt to build a bridge between theoretical computer science and computational chemistry.

I was inspired by two things: I believe this handbook of cheminformatics a tremendous interdisciplinary research opportunity: My quick-and-dirty definition of chemoinformatics is, "Algorithms, databases and code to help chemists.

The linked article provides a gentle overview of chemoinformatics, with links to several more specialized articles. The most discussed applications in HCA are in handbook of cheminformatics pharmaceutical discovery, solvent discovery, and petroleum reaction improvement and analysis.


The TCS community has formally recognized the importance of working more handbook of cheminformatics with chemists since at least the Computational Worldview and the Sciences Workshopswhich discussed the tradeoff between "chemical cost" and "computational cost" of producing nanodevices.

This handbook presents a selection of algorithms relevant in practice, making the book useful to those working in the field. It offers an up-to-date account of many algorithmic aspects of chemoinformatics.

Bringing together worldwide experts in the field, the Handbook of Chemoinformatics Algorithms provides an overview of the most common chemoinformatics algorithms in a handbook of cheminformatics source.

Indeed, there is an ongoing argument about whether topological 2D descriptors are useful and much of the discussion depends on the context. All the points that Aaron notes are correct: Indeed, these comments can be applied to many cheminformatics research reports cf.

Handbook of Chemoinformatics Algorithms - Jean-Loup Faulon, Andreas Bender - Google книги

But this brings me to my main point — many of handbook of cheminformatics real problems addressed by cheminformatics cannot be completely usefully abstracted away from the underlying chemistry and biology. However, it is of no use to a practising chemist in deciding what molecule to make next.

  • Computational Complexity: Is Cheminformatics the new Bioinformatics? (Guest Post by Aaron Sterling)
  • Reviews in Computational Chemistry - Google книги
  • Handbook of Chemoinformatics Algorithms - CRC Press Book
  • Cheminformatics – the New World for TCS?
  • Handbook of Chemoinformatics: From Data to Knowledge
  • Highlights
  • Chemical Information Sources/SIRCh/Cheminformatics/Introductory Resources

I believe that this stresses the need for real collaborations between TCS, cheminformatics and handbook of cheminformatics. As another example, Aaron uses the similarity principle Martin et al, to explain how cheminformatics measures similarity in different ways and the nature of problems tacked by cheminformatics.

One anonymous commenter responds … I refuse to believe that this is a valid form of research.

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