In silico evaluation using molecular descriptors

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Scope of the method

The Method relates to
  • Human health
The Method is situated in
  • Basic Research
Type of method
  • In silico

Description

Method keywords
  • in silico
  • molecular description
  • multi-variate analysis
  • clustering
Scientific area keywords
  • in silico
  • chemo-informatics
  • molecular space
  • clustering
Method description

Molecules are descripted by hundreds to thousands different descriptors (e.g. molecular weight, pI, log P,...) after which they can be clustered in different classes.

Lab equipment

Computer

Method status
  • Published in peer reviewed journal

Pros, cons & Future potential

Advantages

No experiments needed, only in silico methods.

References, associated documents and other information

References

Taevernier L., et al. (2017). Chemical Classification of Cyclic Depsipeptides. Curr Protein Pept Sci. 18(5):425-452.

Gevaert B., et al. (2016). Exploration of the Medicinal Peptide Space. Protein Pept Lett. 23(4):324-35.

Wynendaele E., et al. (2015). Exploring the chemical space of quorum sensing peptides. Biopolymers. 104(5):544-51.

Contact person

Yorick Janssens

Organisations

Ghent University (UGent)
Pharmaceutical analysis
Belgium
Flemish Region