منابع مشابه
Automating QSAR expertise
The Discovery Bus, a multi-agent software system designed for automating aspects of Molecular Design, particularly expert decision making, is described. It extends approaches aimed at automating the processing of drug discovery information but where control remains with the human expert, to automating the " tacit knowledge " of the expert and best practice, which we model as a workflow, and exp...
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Though the technology has been available for some time, there are few applications of knowledge-based systems (KBS) technology being used in human services. Those systems which have been developed have focused on the representation of complex and sometimes conflicting federal, state and local policies and procedures for service delivery. While the Automated Screening and Assessment Package (ASA...
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A novel 4D-QSAR approach which makes use of the molecular dynamics (MD) trajectories and topology information retrieved from the GROMACS package is presented in this study. This new methodology, named LQTA-QSAR (LQTA, Laboratório de Quimiometria Teórica e Aplicada), has a module (LQTAgrid) that calculates intermolecular interaction energies at each grid point considering probes and all aligned ...
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ژورنال
عنوان ژورنال: Chemistry Central Journal
سال: 2008
ISSN: 1752-153X
DOI: 10.1186/1752-153x-2-s1-p28