The portion of a molecule or a compound which is responsible for the inhibition of a target (enzyme).
The 3-D coordinates of atoms corresponding to pharmacologically active components of a drug molecule.
3D arrangement of atoms (or groups of atoms) responsible for the pharmacological activity of a drug.
The three-dimensional arrangement of atoms, or groups of atoms, responsible for the biological activity of a drug molecule.
The three-dimensional "functional shape" formed by the steric (physical) and electric fields of a drug molecule that cause the moleculeâ€(tm)s pharmacological activity. Typically, pharmacophore refers to the combination of atoms and functional groups (together with their three-dimensional positions), that together allow a drug to interact with its target protein in a specific manner and exhibit its pharmacological activity. Numerous approaches for studying drug leads and their measurable activity against a particular target have been developed, allowing one to infer the pharmacophore from a series of these structure-activity relationships. The most sophisticated of these approaches use sophisticated statistical computer modeling and three-dimensional database searching to identify and design compounds or entire libraries with similar or identical pharmacophores. Identification of a pharmacophore is useful not only in drug identification and design studies, but also in lead optimization (see leads) for potency and reduction of toxicity. This is because once a pharmacophore is known, medicinal chemists can modify it to reduce toxicity while maintaining (or enhancing) potency.
The chemical identity and geometrical arrangement of key substituents in a molecule that confer biochemical or pharmacological effects.
a group of atoms which confers pharmacological activity on a molecule
a set of structural features in a ligand that are directly related to the ligand's recognition at a receptor site and its biological activity
a three-dimensional substructure of a molecule that carries (phoros) the essential features
the minimum functionality, or 3-D configuration of specific atoms or groups, that a molecule must have in order to exhibit biological activity.
a set of characteristics common to a series of known active molecules that can be represented graphically and used to find other possible active molecules.
A specific arrangement of chemical groups in a ligand that are essential for recognition by a receptor.
A pharmacophore was first defined by Paul Ehrlich in 1909 as "a molecular framework that carries (phoros) the essential features responsible for a drugâ€™s (=pharmacon's) biological activity" (Ehrlich. Dtsch. Chem.