Zobrazeno 1 - 10
of 388
pro vyhledávání: '"activity cliffs"'
Autor:
Arkaprava Banerjee, Kunal Roy
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-22 (2024)
Abstract With the exponential progress in the field of cheminformatics, the conventional modeling approaches have so far been to employ supervised and unsupervised machine learning (ML) and deep learning models, utilizing the standard molecular descr
Externí odkaz:
https://doaj.org/article/e65a533ecb4744a0b4d7b14c87612d0e
Publikováno v:
Journal of Cheminformatics, Vol 15, Iss 1, Pp 1-16 (2023)
Abstract Introduction and methodology Pairs of similar compounds that only differ by a small structural modification but exhibit a large difference in their binding affinity for a given target are known as activity cliffs (ACs). It has been hypothesi
Externí odkaz:
https://doaj.org/article/76f3ade697194633a3b30a6242ae3645
Akademický článek
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Publikováno v:
Artificial Intelligence in the Life Sciences, Vol 1, Iss , Pp 100022- (2021)
Advances in image analysis through deep learning have catalyzed the recent use of molecular images in chemoinformatics and drug design for predictive modeling of compound properties and other applications. For image analysis and representation learni
Externí odkaz:
https://doaj.org/article/8d07a096a3f24c62b1b76fce819d1394
Publikováno v:
Molecules, Vol 28, Iss 2, p 490 (2023)
Currently, G protein-coupled receptors (GPCRs) constitute a significant group of membrane-bound receptors representing more than 30% of therapeutic targets. Fluorine is commonly used in designing highly active biological compounds, as evidenced by th
Externí odkaz:
https://doaj.org/article/559e0679c117414196be797e1f236ff9
Autor:
Huabin Hu, Jürgen Bajorath
Publikováno v:
Data in Brief, Vol 33, Iss , Pp 106364- (2020)
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 chemic
Externí odkaz:
https://doaj.org/article/1fdbffb6b1d9457db9b50727fdd3a21c
Autor:
Huabin Hu, Jürgen Bajorath
Publikováno v:
Future Science OA, Vol 6, Iss 5 (2020)
Aim: Extending the public knowledge base of activity cliffs (ACs) with new categories of ACs having special structural characteristics. Methodology: Dual-site ACs, isomer ACs and ACs with privileged substructures are described and their systematic id
Externí odkaz:
https://doaj.org/article/9b7c816cd6ac40e885b3bd820bf5bedf
Akademický článek
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Publikováno v:
Biomolecules, Vol 11, Iss 11, p 1647 (2021)
Currently, G protein-coupled receptors are the targets with the highest number of drugs in many therapeutic areas. Fluorination has become a common strategy in designing highly active biological compounds, as evidenced by the steadily increasing numb
Externí odkaz:
https://doaj.org/article/cd62e2b920104ecb91d770b5e194e417
Akademický článek
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