Virtual Computational Chemistry Laboratory

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Virtual Computational Chemistry Laboratory VCCLAB

Internet activities have become in the last few years a major investment in information, business, communication, teaching technologies and chemistry. A great deal of information is available for chemist in form of chemical databases such as ChemFinder, ChemExper Chemical Directory, on-line journals, conferences, etc. A number of companies have started to provide on-line demo version (e.g., Syracus corporation, Daylight, etc.) of their programs or complete services such as software to predict molecular properties including NMR spectra, logP/S/D, pKa, etc. by Advanced Chemistry Design I-labs system, data analysis programs by SpotFire Inc., etc.

A large number of available scientific programs, including molecular indices/property calculation and data analysis programs have been developed in FORTRAN and C/C++ programming languages. Many of these programs are developed using different computer systems and are based on various input data formats. Thus it is not easy to transfer these programs between different computer platforms and laboratories even if their authors are willing to provide the source codes of the algorithm. Therefore the developed software tools remain limited in their use to a restricted number of people, and the scientists willing to apply new algorithms very often have to re-program it again from scratch.

The overall objective of this project is to develop multi-platform software allowing the computational chemist to perform a comprehensive series of molecular properties calculations and data analysis on Internet. The software will be based on three-tier architecture that is becoming widespread to provide client-server services over the world. 

The developed software will be user-friendly and will allow a simple incorporation of new modules (including proprietary software) developed by other researches. A unique feature of this system will allow such modules to run on computers where the software was developed while the calculation results will be available world-wide.

This project is based on fruitful collaboration that was established in the previous INTAS 95-0060 and INTAS-OPEN 97-168 grants.

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