| 摘要 |
PROBLEM TO BE SOLVED: To provide a program that can predict candidates of compound that controls activity of a target biomolecule more accurately.SOLUTION: A program includes: a first processing step (S1) of allowing a computer to execute first simulation (DS) in which binding energy or a binding model of a receptor and a plurality of ligands are calculated by using a three-dimensional structure file showing a three-dimensional structure of the receptor and low molecular weight compound database having information showing a three-dimensional structure of the plurality of ligands; a second processing step (S2) of allowing a computer to execute second simulation (MD) in which one three-dimensional arrangement of a ligand composite where selected one ligand of the plurality of ligands is docked to the receptor is calculated; and a third processing step (S3) of allowing a computer to execute third simulation (QC) in which quantum chemical calculation of the one three-dimensional arrangement is performed to obtain a calculation result having information on the receptor, the selected one ligand and interaction energy.SELECTED DRAWING: Figure 2 |
