Pharmacophore Modeling of Targets Infested with Activity Cliffs via Molecular Dynamics Simulation Coupled with QSAR and Comparison with other Pharmacophore Generation Methods: KDR as Case Study
Sign Up to like & getrecommendations! Published in 2022 at "Molecular Informatics"
DOI: 10.1002/minf.202200049
Abstract: Activity cliffs (ACs) are defined as pairs of structurally similar compounds with large difference in their potencies against certain biotarget. We recently proposed that potent AC members induce significant entropically‐driven conformational modifications of the target… read more here.
Keywords: case study; pharmacophore; molecular dynamics; activity cliffs ... See more keywords
Prediction of activity cliffs on the basis of images using convolutional neural networks
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Computer-Aided Molecular Design"
DOI: 10.1007/s10822-021-00380-y
Abstract: An activity cliff (AC) is formed by a pair of structurally similar compounds with a large difference in potency. Accordingly, ACs reveal structure–activity relationship (SAR) discontinuity and provide SAR information for compound optimization. Herein, we… read more here.
Keywords: acs; convolutional neural; cnn models; prediction activity ... See more keywords
Prediction Accuracy of Production ADMET Models as a Function of Version: Activity Cliffs Rule
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c00699
Abstract: As with many other institutions, our company maintains many quantitative structure-activity relationship (QSAR) models of absorption, distribution, metabolism, excretion, and toxicity (ADMET) end points and updates the models regularly. We recently examined version-to-version predictivity for… read more here.
Keywords: training set; activity cliffs; version; prediction ... See more keywords
Evolving Concept of Activity Cliffs
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DOI: 10.1021/acsomega.9b02221
Abstract: Activity cliffs (ACs) are generally defined as pairs or groups of structurally similar compounds that are active against the same target but have large differences in potency. Accordingly, ACs capture chemical modifications that strongly influence… read more here.
Keywords: acs; chemistry; evolving concept; concept activity ... See more keywords