- Methods for target-based drug screening through numerical inversion of quantitative structure-drug performance relationships and molecular dynamics simulation

摘要

The numerical inversion of the quantitative structure-performance relation according to the present invention and the screening method of the target new drug through the molecular dynamics simulation are a molecular structure modeling step to model the molecular structure of the test compound group to the target molecule; A quantitative structure-performance relation formula for obtaining a quantitative structure-performance relation between the molecular structure and the performance of the test compound group; Obtaining an optimal new drug molecule structure to obtain an optimal new drug molecule structure through numerical inversion of the relational expression; And a new drug candidate group screening step of screening a new drug candidate group similar to the optimal new drug molecule structure.