title: ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation.
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.
  
  
  CONCLUSIONS
  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. Graphical abstract:An overview of ChemDes. A platform for computing various molecular descriptors and fingerprints.
authors.affiliation: School of Pharmaceutical Sciences, Central South University, Changsha, 410013 Hunan People's Republic of China.
authors.forename: Jie
authors.initials: J
authors.lastname: Dong
authors.affiliation: School of Pharmaceutical Sciences, Central South University, Changsha, 410013 Hunan People's Republic of China.
authors.forename: Dong-Sheng
authors.initials: DS
authors.lastname: Cao
authors.affiliation: Department of Biostatistics, School of Public Health, University of Texas Health Science Center at Houston, Houston, USA.
authors.forename: Hong-Yu
authors.initials: HY
authors.lastname: Miao
authors.affiliation: Xiangya Hospital, Central South University, Changsha, 410008 Hunan People's Republic of China.
authors.forename: Shao
authors.initials: S
authors.lastname: Liu
authors.affiliation: College of Chemistry and Chemical Engineering, Central South University, Changsha, 410083 People's Republic of China.
authors.forename: Bai-Chuan
authors.initials: BC
authors.lastname: Deng
authors.affiliation: College of Chemistry and Chemical Engineering, Central South University, Changsha, 410083 People's Republic of China.
authors.forename: Yong-Huan
authors.initials: YH
authors.lastname: Yun
authors.affiliation: School of Pharmaceutical Sciences, Central South University, Changsha, 410013 Hunan People's Republic of China.
authors.forename: Ning-Ning
authors.initials: NN
authors.lastname: Wang
authors.affiliation: Institute of Advancing Translational Medicine in Bone & Joint Diseases, School of Chinese Medicine, Hong Kong Baptist University, Kowloon Tong, Hong Kong SAR People's Republic of China.
authors.forename: Ai-Ping
authors.initials: AP
authors.lastname: Lu
authors.affiliation: School of Pharmaceutical Sciences, Central South University, Changsha, 410013 Hunan People's Republic of China.
authors.forename: Wen-Bin
authors.initials: WB
authors.lastname: Zeng
authors.affiliation: School of Pharmaceutical Sciences, Central South University, Changsha, 410013 Hunan People's Republic of China.
authors.forename: Alex F
authors.initials: AF
authors.lastname: Chen
keywords: Chemoinformatics; Molecular descriptors; Molecular fingerprints; Molecular representation; Online descriptor calculation; QSAR/QSPR