ChemDes: An integrated web-based platform for molecular descriptor and fingerprint computation

Jie Dong, Dong Sheng Cao*, Hong Yu Miao, Shao Liu, Bai Chuan Deng, Yong Huan Yun, Ning Ning Wang, Aiping LYU, Wen Bin Zeng, Alex F. Chen

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

96 Citations (Scopus)

Abstract

Background: Molecular descriptors and fingerprints have been routinely used in QSAR/SAR analysis, virtual drug screening, compound search/ranking, drug ADME/T prediction and other drug discovery processes. Since the calculation of such quantitative representations of molecules may require substantial computational skills and efforts, several tools have been previously developed to make an attempt to ease the process. However, there are still several hurdles for users to overcome to fully harness the power of these tools. First, most of the tools are distributed as standalone software or packages that require necessary configuration or programming efforts of users. Second, many of the tools can only calculate a subset of molecular descriptors, and the results from multiple tools need to be manually merged to generate a comprehensive set of descriptors. Third, some packages only provide application programming interfaces and are implemented in different computer languages, which pose additional challenges to the integration of these tools. Results: A freely available web-based platform, named ChemDes, is developed in this study. It integrates multiple state-of-the-art packages (i.e., Pybel, CDK, RDKit, BlueDesc, Chemopy, PaDEL and jCompoundMapper) for computing molecular descriptors and fingerprints. ChemDes not only provides friendly web interfaces to relieve users from burdensome programming work, but also offers three useful and convenient auxiliary tools for format converting, MOPAC optimization and fingerprint similarity calculation. Currently, ChemDes has the capability of computing 3679 molecular descriptors and 59 types of molecular fingerprints. Conclusion: ChemDes provides users an integrated and friendly tool to calculate various molecular descriptors and fingerprints. It is freely available at http://www.scbdd.com/chemdes. The source code of the project is also available as a supplementary file.

Original languageEnglish
Article number60
JournalJournal of Cheminformatics
Volume7
Issue number1
DOIs
Publication statusPublished - 9 Dec 2015

Scopus Subject Areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Computer Graphics and Computer-Aided Design
  • Library and Information Sciences

User-Defined Keywords

  • Chemoinformatics
  • Molecular descriptors
  • Molecular fingerprints
  • Molecular representation
  • Online descriptor calculation
  • QSAR/QSPR

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