An online platform for predicting basic chemical properties

Introduction

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.)

Quick links

To start the calculation, please click here.

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. [PDF]