Systematic identification of target set-dependent activity cliffs
نویسندگان
چکیده
منابع مشابه
From activity cliffs to target-specific scoring models and pharmacophore hypotheses.
The role of activity cliffs in drug discovery projects is certainly two-edged: on the one hand, they often lead to the failure of QSAR modeling techniques; on the other, they are highly valuable for identifying key aspects of SARs. In the presence of activity cliffs the results of purely ligand-based QSAR approaches often remain puzzling, and the resulting models have limited predictive power. ...
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The impact activity cliffs have on drug discovery is double-edged. For instance, whereas medicinal chemists can take advantage of regions in chemical space rich in activity cliffs, QSAR practitioners need to escape from such regions. The influence of activity cliffs in medicinal chemistry applications is extensively documented. However, the 'dark side' of activity cliffs (i.e. their detrimental...
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ژورنال
عنوان ژورنال: Future Science OA
سال: 2019
ISSN: 2056-5623
DOI: 10.4155/fsoa-2018-0089