Context-dependent similarity analysis of analogue series for structure–activity relationship transfer based on a concept from natural language processing
Abstract Analogue series (AS) are generated during compound optimization in medicinal chemistry and are the major source of structure–activity relationship (SAR) information. Pairs of active AS consisting of compounds with corresponding substituents and comparable potency progression represent SAR t...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
BMC
2025-01-01
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| Series: | Journal of Cheminformatics |
| Subjects: | |
| Online Access: | https://doi.org/10.1186/s13321-025-00951-3 |
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