Interaction energy calculation method, calculation device, and program

An interaction energy calculation device, comprising:

• one or more processors;
• and
• a memory storing instructions that, when executed by the one or more processors, cause the interaction energy calculation device to:
• determine one or more calculation-target water molecules that influence at least interaction energy between a target molecule and some of drug candidate molecules, but not the interaction energy between the target molecule and all of the drug candidate molecules;
• and
• calculate each interaction energy between the target molecule and each of the drug candidate molecules with only considering the one or more calculation-target water molecules as water molecules treated positively in a calculation of each interaction energy, and with considering the one or more calculation-target water molecules only in a calculation of interaction energy which the one or more calculation-target water molecules influence,
• wherein the one or more calculation-target water molecules are one or more water molecules that influence at least interaction energy between the target molecule and some of the drug candidate molecules, but not the interaction energy between the target molecule and all of the drug candidate molecule.

An interaction energy calculation device comprising:

• one or more processors;
• and
• a memory storing instructions that, when executed by the one or more processors, cause the interaction energy calculation device to:
• determine one or more calculation-target water molecules,
• wherein the one or more calculation-target water molecules influence at least interaction energy between a target molecule and some of drug candidate molecules, but not the interaction energy between the target molecule and all of the drug candidate molecules,
• the one or more calculation-target water molecules are one or more water molecules that influence at least interaction energy between the target molecule and some of the drug candidate molecules, but not the interaction energy between the target molecule and all of the drug candidate molecule,
• only the one or more calculation-target water molecules are considered as water molecules treated positively in a calculation of each interaction energy, and are only considered in a calculation of interaction energy which the one or more calculation-target water molecules influence, and
• the one or more calculation-target water molecules are used for calculating interaction energy between the target molecule and the drug candidate molecules.