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Data set of activity cliffs with single-atom modification and associated X-ray structure information for medicinal and computational chemistry applications
Activity cliffs (ACs) are defined as pairs of structurally similar or analogous active compounds with large potency differences [1]. As such, they provide important information for the exploration of structure-activity relationships (SARs) and chemical optimization. We have introduced a new category...
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| Pubblicato in: | Data Brief |
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| Autori principali: | , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
Elsevier
2020
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| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7560708/ https://ncbi.nlm.nih.gov/pubmed/33088875 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.dib.2020.106364 |
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