In drug discovery, researchers are not only interested in detecting active molecules, but also in determining the biological activity observed in a particular molecule. At the same time, it is useful to identify the most representative subset of molecular descriptors to help determine the attributes required in drug design. Due to the flexibility of the molecular structure, a molecule may adopt a wide range of conformers and identifying the bioactive conformers is very important for understanding the recognition mechanism between small molecules and proteins, which is crucial in drug discovery and development.

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