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BCL::Mol2D – a robust atom environment descriptor for QSAR modeling and lead optimization
Comparing fragment based molecular fingerprints of drug-like molecules is one of the most robust and frequently used approaches in computer-assisted drug discovery (CADD). Molprint2D, a popular atom environment (AE) descriptor, yielded the best enrichment of active compounds across a diverse set of...
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| Veröffentlicht in: | J Comput Aided Mol Des |
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| Hauptverfasser: | , , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2019
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6824857/ https://ncbi.nlm.nih.gov/pubmed/30955193 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-019-00199-8 |
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