Hypergraph-based persistent cohomology (HPC) for molecular representations in drug design
Artificial intelligence (AI) based drug design has demonstrated great potential to fundamentally change the pharmaceutical industries. Currently, a key issue in AI-based drug design is efficient transferable molecular descriptors or fingerprints. Here, we present hypergraph-based molecular topologic...
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Main Authors: | Liu, Xiang, Wang, Xiangjun, Wu, Jie, Xia, Kelin |
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Other Authors: | School of Physical and Mathematical Sciences |
Format: | Article |
Language: | English |
Published: |
2022
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Subjects: | |
Online Access: | https://hdl.handle.net/10356/160382 |
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Institution: | Nanyang Technological University |
Language: | English |
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