Activity landscape analysis of novel 5$$\upalpha $$-reductase inhibitors

Naveja, J. Jesús; Cortés‐Benítez, Francisco; Bratoeff, Eugene; Medina-Franco, José L.

doi:10.1007/s11030-016-9659-x

Cited by 9 publications

(3 citation statements)

References 54 publications

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“…† Activity landscape sweeping has been recently applied to DNMT inhibitors 21 and 5a-reductase inhibitors. 24 In both instances activity landscape sweeping was used in conjunction with SAS maps. This approach helped to 'clean' the landscape and facilitated the visual analysis of the SAS maps.…”

Section: Density Sas Mapsmentioning

confidence: 99%

Getting SMARt in drug discovery: chemoinformatics approaches for mining structure–multiple activity relationships

et al. 2017

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Section: Density Sas Mapsmentioning

confidence: 99%

Getting SMARt in drug discovery: chemoinformatics approaches for mining structure–multiple activity relationships

et al. 2017

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“…In most chemical space approaches, it is desirable that chemical analogs are closer to each other than unrelated and dissimilar molecules since this allows machine learning methods to identify clusters of structurally-related molecules (Medina-Franco et al, 2008;Naveja and Medina-Franco, 2015;Naveja et al, 2016Naveja et al, , 2018a. In addition, clustering analog series would allow, at least in principle, to map SAR/SPR into that space.…”

Section: Introductionmentioning

confidence: 99%

In Silico Methods for Drug Design and Discovery

Brogi¹,

Ramalho²,

Kuča³

et al. 2020

Frontiers Research Topics

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Frontiers in Chemistry 1October 2020 | In silico Methods for Drug Design and Discovery About FrontiersFrontiers is more than just an open-access publisher of scholarly articles: it is a pioneering approach to the world of academia, radically improving the way scholarly research is managed. The grand vision of Frontiers is a world where all people have an equal opportunity to seek, share and generate knowledge. Frontiers provides immediate and permanent online open access to all its publications, but this alone is not enough to realize our grand goals. Frontiers Journal SeriesThe Frontiers Journal Series is a multi-tier and interdisciplinary set of open-access, online journals, promising a paradigm shift from the current review, selection and dissemination processes in academic publishing. All Frontiers journals are driven by researchers for researchers; therefore, they constitute a service to the scholarly community. At the same time, the Frontiers Journal Series operates on a revolutionary invention, the tiered publishing system, initially addressing specific communities of scholars, and gradually climbing up to broader public understanding, thus serving the interests of the lay society, too. Dedication to QualityEach Frontiers article is a landmark of the highest quality, thanks to genuinely collaborative interactions between authors and review editors, who include some of the world's best academicians. Research must be certified by peers before entering a stream of knowledge that may eventually reach the public -and shape society; therefore, Frontiers only applies the most rigorous and unbiased reviews.Frontiers revolutionizes research publishing by freely delivering the most outstanding research, evaluated with no bias from both the academic and social point of view.By applying the most advanced information technologies, Frontiers is catapulting scholarly publishing into a new generation.

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“…In most chemical space approaches, it is desirable that chemical analogs are closer to each other than unrelated and dissimilar molecules since this allows machine learning methods to identify clusters of structurally-related molecules (Medina-Franco et al, 2008; Naveja and Medina-Franco, 2015; Naveja et al, 2016, 2018a). In addition, clustering analog series would allow, at least in principle, to map SAR/SPR into that space.…”

Section: Introductionmentioning

confidence: 99%

Finding Constellations in Chemical Space Through Core Analysis

Naveja

Medina-Franco

2019

Front. Chem.

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Herein we introduce the constellation plots as a general approach that merges different and complementary molecular representations to enhance the information contained in a visual representation and analysis of chemical space. The method is based on a combination of a sub-structure based representation and classification of compounds with a “classical” coordinate-based representation of chemical space. A distinctive outcome of the method is that organizing the compounds in analog series leads to the formation of groups of molecules, aka “constellations” in chemical space. The novel approach is general and can be used to rapidly identify, for instance, insightful and “bright” Structure-Activity Relationships (StARs) in chemical space that are easy to interpret. This kind of analysis is expected to be especially useful for lead identification in large datasets of unannotated molecules, such as those obtained through high-throughput screening. We demonstrate the application of the method using two datasets of focused inhibitors designed against DNMTs and AKT1.

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Activity landscape analysis of novel 5$$\upalpha $$-reductase inhibitors

Cited by 9 publications

References 54 publications

Getting SMARt in drug discovery: chemoinformatics approaches for mining structure–multiple activity relationships

Getting SMARt in drug discovery: chemoinformatics approaches for mining structure–multiple activity relationships

In Silico Methods for Drug Design and Discovery

Finding Constellations in Chemical Space Through Core Analysis

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