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This expression does follow the convention ΔX = X(final) − X(initial) since −ΔE = −(E(final) − E(initial)) = E(initial) − E(final). Equivalently, electron affinity can also be defined as the amount of energy required to detach an electron from the atom while it holds a single-excess-electron thus making the atom a negative ion, [1 ...
Ligand efficiency is a measurement of the binding energy per atom of a ligand to its binding partner, such as a receptor or enzyme. [1]Ligand efficiency is used in drug discovery research programs to assist in narrowing focus to lead compounds with optimal combinations of physicochemical properties and pharmacological properties.
Machine-learning scoring functions have consistently been found to outperform classical scoring functions at binding affinity prediction of diverse protein-ligand complexes. [ 17 ] [ 18 ] This has also been the case for target-specific complexes, [ 19 ] [ 20 ] although the advantage is target-dependent and mainly depends on the volume of ...
The electron affinity (usually given by the symbol in solid state physics) gives the energy difference between the lower edge of the conduction band and the vacuum level of the semiconductor. The band gap (usually given the symbol E g {\displaystyle E_{\rm {g}}} ) gives the energy difference between the lower edge of the conduction band and the ...
Electron affinity can be defined in two equivalent ways. First, as the energy that is released by adding an electron to an isolated gaseous atom. The second (reverse) definition is that electron affinity is the energy required to remove an electron from a singly charged gaseous negative ion.
The Scatchard equation is an equation used in molecular biology to calculate the affinity and number of binding sites of a receptor for a ligand. [1] It is named after the American chemist George Scatchard.
Lipophilic efficiency [1] (LiPE), sometimes referred to as ligand-lipophilicity efficiency (LLE) is a parameter used in drug design and drug discovery to evaluate the quality of research compounds, linking potency and lipophilicity in an attempt to estimate druglikeness.
The binding constant, or affinity constant/association constant, is a special case of the equilibrium constant K, [1] and is the inverse of the dissociation constant. [2] It is associated with the binding and unbinding reaction of receptor (R) and ligand (L) molecules, which is formalized as: R + L ⇌ RL