ArticleWiley interdisciplinary reviews. Computational molecular science2012
Exploring Structure-Activity Data Using the Landscape Paradigm.
Article in Wiley interdisciplinary reviews. Computational molecular science, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 70 papers.
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Who cites it
70 citing papers in PubMed.
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- Machine learning approaches to study the structure-activity relationships of LpxC inhibitors.EXCLI journal · 2023Article
- Glycol bearing perylene monoimide based non-fullerene acceptors with increased dielectric permittivity.Monatshefte fur chemie · 2023Article
- Impact of anion polarizability on ion pairing in microhydrated salt clusters.Chemical science · 2022Article
- Ultrafast electron diffraction from transiently aligned asymmetric top molecules: Rotational dynamics and structure retrieval.Structural dynamics (Melville, N.Y.) · 2022Article
- Synthesis of distibiranes and azadistibiranes by cycloaddition reactions of distibenes with diazomethanes and azides.Chemical science · 2022Article
- ZnRSC advances · 2021Article
- Effect of 3d/4p Mixing on 1s2p Resonant Inelastic X-ray Scattering: Electronic Structure of Oxo-Bridged Iron Dimers.Journal of the American Chemical Society · 2021Article
- Molecular modeling of a series of dehydroquinate dehydratase type II inhibitors of Mycobacterium tuberculosis and design of new binders.Molecular diversity · 2021Article
10 more citing papers are in PubMed but not listed here.
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Abstract
In this article we present an overview of the origin and applications of the activity landscape view of structure-actvitiy relationship data as conceived by Maggiora. Within this landscape, different regions exemplify different aspects of SAR trends - ranging from smoothly varying trends to discontinuous trends (also termed activity cliffs). We discuss the various definitions of landscapes and cliffs that have been proposed as well as different approaches to the numerical quantification of a landscape. We then highlight some of the landscape visualization approaches that have been developed, followed by a review of the various applications of activity landscapes and cliffs to topics in medicinal chemistry and SAR analysis.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.