Farmakoforiryhmä

Farmakoforiryhmä, often translated as pharmacophore group or pharmacophore class, is a fundamental concept in medicinal chemistry and drug discovery. It refers to a set of spatial and electronic features that are necessary to ensure the optimal supramolecular interactions with a specific biological target and to trigger, or block, its biological response. Essentially, a pharmacophore describes the essential three-dimensional arrangement of functional groups in a molecule that are recognized by a biological receptor.

The concept of a pharmacophore is abstract and does not represent a specific molecule, but rather a collection of features. These features typically include hydrogen bond donors and acceptors, hydrophobic centers, charged groups, and aromatic rings. The relative positions and orientations of these features are crucial. By identifying the pharmacophore of a known active compound, researchers can then search for or design new molecules that possess a similar pharmacophore, thereby increasing the likelihood of them having similar biological activity.

Pharmacophore modeling is a computational technique used to derive pharmacophores from sets of known active molecules. This can be done through various methods, including feature mapping and three-dimensional quantitative structure-activity relationship (3D-QSAR) studies. Once a pharmacophore model is generated, it can be used as a query to screen large databases of chemical compounds in virtual screening experiments, aiming to identify potential new drug candidates. The development and application of pharmacophore models have significantly contributed to the efficiency of drug discovery processes.