“bound drug/molecule”or “unbound drug/molecule”

For clarity, the following terms will be used throughout this study: “bound drug/molecule” (or “unbound drug/molecule”) refers to the drug/molecule that is bound (or unbound) to proteins [48].

意思就是这个是不是与蛋白质有对接效果的分子，unbound就是没有任何对接的分子，例如zinc数据集啥的。

molecule shape

应该就是molecule变成类似sketch这种的东西

sketching

molecule --> sketching的过程

【NeurIPS 2022】DESERT + Zero-Shot 3D Drug Design by Sketching and Generating