Free energy difference estimation method and simulation apparatus
AssigneeFujitsu Limited
InventorYoshiaki Tanida
Life of this patent
Estimating the term…
Abstract
In a free energy difference estimation method, the partial free energy difference indicates a bound state between a target compound and a first candidate compound bindable to the target compound, and is stored in a storage part for each value of a binding constant. A change region, in which a partial free energy difference is equal to or greater than a predetermined change value, is specified in a region of the binding constant. The partial free energy difference of a second candidate compound in the change region is interpolated based on the partial free energy difference acquired in each of a previous region and a following region by using an approximation function.
Claims6
A free energy difference estimation method performed in a computer to estimate a free energy difference between compounds, the method comprising:
- specifying, by the computer, a change region, in which a partial free energy difference is equal to or greater than a predetermined change value, in a region of a binding constant, by referring to the partial free energy difference for each value of the binding constant indicating a bound state between a target compound and a first candidate compound bindable to the target compound, the partial free energy difference stored in a storage part;
- and
- interpolating, by the computer, the partial free energy difference of a second candidate compound in the change region, based on the partial free energy difference acquired in each of a previous region and a following region by using an approximation function.
A simulation apparatus for estimating a free energy difference between compounds,
- comprising:
- a processor;
- and
- a storage part;
- wherein the processor includes:
- a storing part configured to store, in the storage part, a partial free energy difference for each value of a binding constant indicating a bound state between a target compound and a first candidate compound bindable to the target compound;
- a specification part configured to specify a change region, in which a partial free energy difference is equal to or greater than a predetermined change value, in a region of the binding constant, by referring to the partial free energy difference stored in the storage part;
- and
- an interpolation part configured to interpolate the partial free energy difference of the change region of a second candidate compound based on the partial free energy difference acquired in each of a previous region and a following region by using an approximation function.
A non-transitory computer-readable recording medium recorded with a program which, when executed by a computer, causes the computer to perform a free energy difference estimation process comprising:
- specifying a change region, in which a partial free energy difference is equal to or greater than a predetermined change value, in a region of a binding constant, by referring to the partial free energy difference for each value of the binding constant indicating a bound state between a target compound and a first candidate compound bindable to the target compound, the partial free energy difference stored in a storage part;
- and
- interpolating the partial free energy difference of a second candidate compound in the change region, based on the partial free energy difference acquired in each of a previous region and a following region by using an approximation function.
Dependencies are inferred from the claim text.