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  • Open Access

ChemicalToolBoX and its application on the study of the drug like and purchasable space

Journal of Cheminformatics20146 (Suppl 1) :P51

https://doi.org/10.1186/1758-2946-6-S1-P51

  • Published:

Keywords

  • Small Molecule
  • General Trend
  • Drug Discovery
  • Efficient Technique
  • Structural Pattern
The ever increasing amount of data and computational capabilities in the cheminformatics field has led to a scenario where efficient techniques for storage and processing in an integrated, modular, and easily accessible platform are in vital demand. Here, we present ChemicalToolBoX, a compilation of more than 30 tools integrated into a single computational chemistry and cheminformatics platform based on the Galaxy workflow management system [1, 2]. We have recently designed a workflow within the ChemicalToolBoX to generate a library of compounds containing around 70 million unique commercially available small molecules, i.e. the purchasable space [3]. Subsequently, we have used filtering rules based on structural patterns and chemical alarms to discard problematic molecules, representing a very large portion of the drug-like and purchasable space, along with other drug discovery data sets including more than 2 million fragments (Figure 1). Furthermore, we have computed several physicochemical descriptors to discover general trends applying to each subset.

Figure 1

Authors’ Affiliations

(1)
Pharmaceutical Bioinformatics, Institute of Pharmaceutical Sciences, Albert-Ludwigs-University, Freiburg, D-79104, Germany

References

  1. [https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox]
  2. Grüning BA, et al: submittedGoogle Scholar
  3. Lucas X, et al: manuscript in preparationGoogle Scholar

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