PharmRL: pharmacophore elucidation with deep geometric reinforcement learning
Abstract Background Molecular interactions between proteins and their ligands are important for drug design. A pharmacophore consists of favorable molecular interactions in a protein binding site and can be utilized for virtual screening. Pharmacophores are easiest to identify from co-crystal struct...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
BMC
2024-12-01
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| Series: | BMC Biology |
| Subjects: | |
| Online Access: | https://doi.org/10.1186/s12915-024-02096-5 |
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