AI創薬の基礎技術である予測モデルと構造生成モデルに焦点を当てて解説したミニレビューです.
Quantitative structure–property relationship models are useful in efficiently searching for molecules with desired properties in drug discovery and materials development. In recent years, many such models based on graph neural networks, showing good …
The development of novel organic compounds with desired properties is time consuming and costly. Thus, the quantitative structure‐property relationship (QSPR) model is used widely for efficiently discovering compounds with the desired properties. …