An online platform for predicting basic chemical properties
The ChemBCPP Tool (Basic Chemical Properties Prediction) has been developed to allow users to
easily estimate several important chemical properties using
a variety of QSAR methodologies.
ChemBCPP allows a user to
estimate these properties without requiring any external programs. Users can input a chemical to be
evaluated by drawing it in an included chemical
sketcher window, entering
a structure text file,
or imputing the SMILES of the chemical structures. Once a chemical has been entered, its
properties can be estimated using one of several advanced QSAR methodologies. The program does not require molecular descriptors from external software packages
(the required descriptors
are calculated within the tool.)
The detailed information about the modelling process is listed here.
Go to the help section, if you meet some problems.
News & update
Version 1.0(2016-4-20). The ChemDBCPP Version 1.0 was released.
Version 1.2(2016-8-20). Added Cubist models.
Version 1.3(2016-9-12). Added LogP, MR, TPSA calculation.
Version 1.4(2016-9-23). Allow batch computation.
Version 2.0(2016-10-17). Added hat matrix method to assist estimating application
domain. Add ensemble method to stabilize models.
Version 2.1(2017-2-05). update the descriptor calculation strategy, and speed up the calculation.
Please cite: Dong J, Wang N N, Liu K Y, Zhu M F, et al. ChemBCPP: A freely available web server for calculating commonly used physicochemical properties. Chemometrics and Intelligent Laboratory Systems, 2017, 171:65-73.
Visits since Aug 30, 2016
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