| 摘要 |
The invention provides a technique for finding out compounds with potential to become leads in the compounds of medicinal drugs, agricultural chemicals, etc. In the retrieval of compounds with potential to become leads, a novel method for finding out compounds with potential to become leads is provided by performing the superposition between conformers of compounds and extracting pharmacophores, specifying the common functional groups and their positions and searching compounds by three-dimensional data base retrieval, and subjecting hit compounds to docking with the virtual receptor model, which is evaluated with the value of interaction energy and the value of strain energy. |
