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Binding free energy scoring functions

A more detailed approach to scoring is to compute a molecular mechanics (MM) potential energy for the enthalpic part of the binding free energy typically, such a function contains the following terms ... [Pg.71]

However, the free energy of binding is a state function so, in a strict physical sense, additivity is not allowed. These scoring functions at low computational cost are suitable for the calculation of an estimation of the binding free energy. Three main classes can be separated force field-based methods, empirical methods, and knowledge-based methods. [Pg.4028]

See other pages where Binding free energy scoring functions is mentioned: [Pg.172] [Pg.172] [Pg.3] [Pg.414] [Pg.283] [Pg.172] [Pg.178] [Pg.343] [Pg.56] [Pg.56] [Pg.441] [Pg.453] [Pg.24] [Pg.26] [Pg.27] [Pg.28] [Pg.30] [Pg.309] [Pg.51] [Pg.53] [Pg.54] [Pg.146] [Pg.324] [Pg.1656] [Pg.261] [Pg.264] [Pg.264] [Pg.290] [Pg.304] [Pg.306] [Pg.308] [Pg.309] [Pg.552] [Pg.4028] [Pg.4029] [Pg.172] [Pg.178] [Pg.343] [Pg.60] [Pg.287] [Pg.314] [Pg.142] [Pg.8] [Pg.9] [Pg.10] [Pg.675] [Pg.272] [Pg.582] [Pg.210]

See also in sourсe #XX -- [ Pg.119 , Pg.120 , Pg.121 , Pg.122 , Pg.123 , Pg.124 , Pg.125 ]

See also in sourсe #XX -- [ Pg.119 , Pg.120 , Pg.121 , Pg.122 , Pg.123 , Pg.124 , Pg.125 ]

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Binding energie

Binding energy

Binding free energy

Energy score

Energy scoring

Free energy functional

Free energy functionals

Free functional

Scoring function