An integrated web-based platform for molecular descriptor and fingerprint computation. ChemDes provides more than 3,679 molecular descriptors that are divided into 61 logical blocks. In addition, it provides 59 types of molecular fingerprint systems for drug molecules, including topological fingerprints, electro-topological state fingerprints, MACCS keys, FP4 keys, atom pairs fingerprints, topological torsion fingerprints and Morgan/circular fingerprints.

User report

Sort by:

1 user review

1 user review

Zhijiang Yao's avatar image Zhijiang Yao's country flag

Zhijiang Yao

It's a useful web server.

ChemDes forum

No open topic.

ChemDes classification

ChemDes specifications

Software type:
Toolkit
Restrictions to use:
None
License:
CC Attribution-NonCommercial-ShareAlike
Version:
15.11.11
Requirements:
Modern internet browser supporting HTML5 and JavaScript
Interface:
Web user interface
Programming languages:
Java, Javascript, Python
Computer skills:
Basic
Stability:
Stable

Publications

  • (Dong et al., 2015) ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation. Journal of Cheminformatics.
    PMID: 26664458

ChemDes support

Maintainer

Credits

Institution(s)

School of Pharmaceutical Sciences, Central South University, Changsha, Hunan People's Republic of China; Department of Biostatistics, School of Public Health, University of Texas Health Science Center at Houston, Houston, USA; Xiangya Hospital, Central South University, Changsha, Hunan People's Republic of China; College of Chemistry and Chemical Engineering, Central South University, Changsha, People's Republic of China; 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

Funding source(s)

This work is financially supported by grants from the Project of Innovationdriven Plan in Central South University, the National Natural Science Founda tion of China (Grants No. 81402853), and the Postdoctoral Science Foundation of Central South University, the Chinese Postdoctoral Science Foundation (2014T70794, 2014M562142).

Related QSAR toxicity predictions tools

Most Recent Tools

Desktop app
BIOchemical Property… BIOchemical Property Prediction System

BioPPSy BIOchemical Property Prediction System

Provides an easy-to-use graphical interface for quantitative structure-property…

Provides an easy-to-use graphical interface for quantitative structure-property relationship (QSPR) modelling. The BioPPSy program has 2 main functionalities, (i) the creation of a QSPR/QSAR model…

Web app
ToxCreate ToxCreate

ToxCreate

Builds and validates a predictive toxicity model based on an input toxicology…

Builds and validates a predictive toxicity model based on an input toxicology dataset. ToxCreate is an OpenTox Framework application. It is aimed at researchers working in the life sciences and…

Desktop app
Chemoinformatics in… Chemoinformatics in python

ChemoPy Chemoinformatics in python

An open-source python package for calculating the commonly used structural and…

An open-source python package for calculating the commonly used structural and physicochemical features. ChemoPy computes 16 drug feature groups composed of 19 descriptors that include 1135…

Desktop app
BlueDesc BlueDesc

BlueDesc

A molecular descriptor calculator. BlueDesc converts an MDL SD file into ARFF…

A molecular descriptor calculator. BlueDesc converts an MDL SD file into ARFF and LIBSVM format for machine learning and data mining purposes using CDK and JOELib2. A key step in classical…

16 related tools

By using OMICtools you acknowledge that you have read and accepted the terms of the end user license agreement.