Search results
Results From The WOW.Com Content Network
Machine-learning – Unlike these classical scoring functions, machine-learning scoring functions are characterized by not assuming a predetermined functional form for the relationship between binding affinity and the structural features describing the protein-ligand complex. [16] In this way, the functional form is inferred directly from the data.
The relation between the two is E ea = −ΔE(attach). However, if the value assigned to E ea is negative, the negative sign implies a reversal of direction, and energy is required to attach an electron. In this case, the electron capture is an endothermic process and the relationship, E ea = −ΔE(attach) is still valid. Negative values ...
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.
Once the vacuum levels are aligned it is possible to use the electron affinity and band gap values for each semiconductor to calculate the conduction band and valence band offsets. [4] The electron affinity (usually given by the symbol χ {\displaystyle \chi } in solid state physics ) gives the energy difference between the lower edge of the ...
One can think of molecular docking as a problem of “lock-and-key”, in which one wants to find the correct relative orientation of the “key” which will open up the “lock” (where on the surface of the lock is the key hole, which direction to turn the key after it is inserted, etc.).
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.
Get AOL Mail for FREE! Manage your email like never before with travel, photo & document views. Personalize your inbox with themes & tabs. You've Got Mail!
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