However, the general procedure can be summarized as follows : Ligands are first selected and their usability confirmed. The detailed workflow of pharmacophore model construction will depend on the software package one uses. While a pharmacophore model may only indicate the activity-conferring features of an active ligand, the relationship between chemical or physical properties of ligand and biological activity can be more fully explored using the QSAR model. To predict the activity of a novel molecule, models can be built with QSAR. Common structural features of ligands can be found using pharmacophore modeling, which can then be used to screen for molecules with these features. By using the molecular fingerprints of known ligands, databases can be screened to find molecules with similar fingerprints. Molecular similarity approaches, quantitative structure-activity relationships (QSAR) and pharmacophore models are frequently used methods in the ligand-based drug design process. This approach is known as “ligand-based drug design”. In some cases, usually in which data pertaining to the 3-D structure of a target protein are not available, drug design can instead be based on processes using the known ligands of a target protein as the starting point. The concept and techniques of large-scale screening, which can be applied to identify disease-related genes and proteins, were first introduced in genomics and proteomics, as bioinformatics and chemoinformatics further sought to uncover methods for large-scale data processing and in silico experimentation. The most important breakthrough came with the emergence of genomics, proteomics and the development of bioinformatics and chemoinformatics. The science of drug design progressed further with advances in molecular biology and biochemistry, which elaborated the concepts of genes and ligand-receptor relationships. As the science of chemistry advanced, researchers started to purify the active compounds in herbal preparations known to have medicinal properties, and deduce the structures of these active compounds. Potentially, anything deemed to be of medicinal value in a specific disease could be tested on patients to determine its efficacy. Previously, new drugs were found only by a trial and error approach.
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