Objective
This project will develop integrated multi-platform software and will allow the computational chemist to perform a comprehensive series of molecular properties calculation and data analysis on Internet. The developed software will be user friendly and will provide on-line calculation of ca. 1,200 different topological indices and six data analysis methods. All modules can be used separately or as one functional system.
The developed software will allow a simple incorporation of new modules (including proprietary software) developed by other researchers. A unique feature of this software will allow these modules to run at the computers where the software was developed while the calculation results will be available worldwide. This will provide a wide dissemination of the project results and will be important to speed up developments in the drug design and computational chemistry. The developed on-line software can be also used in Universities to teach the modern approaches in computational chemistry.
The developed indices will be evaluated using four large databases of molecular parameters, including lipophilicity, aqueous solubility, melting point and fusion enthalpy. This will help us to identify "gaps" in the sets of existing indices and to propose new indices. The analysis of these databases will also provide new methods for prediction of these important physico-chemical parameters.
Fields of science (EuroSciVoc)
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Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Topic(s)
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Call for proposal
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Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
Funding Scheme
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
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Coordinator
1005 Lausanne
Switzerland
The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.