THREE-DIMENSIONAL STRUCTURAL ACTIVITY CORRELATION METHOD

摘要

A cluster analysis of three-dimensional structural activity correlation method, comprising process B1 of determining the coordinates of each of the atoms contained in multiple molecules piled on each other in a virtual space ; process B2 of calculating the atomic distances between each atom and other atoms and identifying not only the shortest atomic distance among the calculated atomic distances but also two atoms constituting the shortest atomic distance; process B3 of, when the calculated shortest atomic distance is not larger than a given threshold, not only deleting the two atoms exhibiting the shortest atomic distance from the three-dimensional space but also forming an atom representing the two atoms in the weighted average coordinates with respect to the coordinates of deleted two atoms; process B4 of returning to the process B2 after the process B3; and process B5 of, when the calculated shortest atomic distance exceeds the given threshold, terminating the process B. This procedure enables strikingly reducing the memory zone and amount of computation required for 3D QSAR analysis.