منابع مشابه
4D-QSAR: perspectives in drug design.
Drug design is a process driven by innovation and technological breakthroughs involving a combination of advanced experimental and computational methods. A broad variety of medicinal chemistry approaches can be used for the identification of hits, generation of leads, as well as to accelerate the optimization of leads into drug candidates. The quantitative structure-activity relationship (QSAR)...
متن کاملLQTA-QSAR: A New 4D-QSAR Methodology
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 ...
متن کاملCoMFA -3D QSAR APPROCH IN DRUG DESIGN
Progress in medicinal chemistry and in drug design depends on our ability to understand the interactions of drugs with their biological targets. Classical QSAR studies describe biological activity in terms of physicochemical properties of substituents in certain positions of the drug molecules. The detailed discussion of the present state of the art should enable scientists to further develop a...
متن کاملQSAR and 3D-QSAR in Drug Design Anti-Tubercular Drug Discovery Studies
The relationships between lipophilicity and unspecific biological properties, such as narcotic, fungicidal, bactericidal, hemolytic and toxiccity properties have been known ever since the turn of the century. Research publications of Free Wilson method [1] and that of Hansch analysis [2] during 1964 served as the milestones in development of quantitative structure-activity relationships (QSAR)....
متن کاملMolecular topology in QSAR and drug design studies
The use of graph theoretical approaches to describe the chemical structure of organic compounds has accomplished more and more relevance along the later years. Since the early times in which such formalism was used to predict simple properties on simple molecules, such as boiling points of alkanes, up to the designfor instanceof novel lead anticancer drugs, a significant progress was achieved a...
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ژورنال
عنوان ژورنال: Molecules
سال: 2010
ISSN: 1420-3049
DOI: 10.3390/molecules15053281