In silico evaluation using molecular descriptors

Scope of the method

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


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


Method status
  • Published in peer reviewed journal

Pros, cons & Future potential


No experiments needed, only in silico methods.

References, associated documents and other information


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


Ghent University (UGent)
Pharmaceutical analysis
Flemish Region