3D‐QSAR and scaffold hopping based designing of benzo[d]ox‐azol‐2(3H)‐one and 2‐oxazolo[4,5‐b]pyridin‐2(3H)‐one derivatives as selective aldehyde dehydrogenase 1A1 inhibitors: Synthesis and biological evaluation
Sign Up to like & getrecommendations! Published in 2022 at "Archiv der Pharmazie"
DOI: 10.1002/ardp.202200108
Abstract: Aldehyde dehydrogenase 1 (ALDH1A1), an oxidoreductase class of enzymes, is overexpressed in various types of cancer cell lines and is the major cause of resistance to the Food and Drug Administration (FDA)‐approved drug, cyclophosphamide (CP).… read more here.
Keywords: oxazolo pyridin; one oxazolo; qsar; pyridin one ... See more keywords
Identification of Potentially Potent Heme Oxygenase 1 Inhibitors through 3D‐QSAR Coupled to Scaffold‐Hopping Analysis
Sign Up to like & getrecommendations! Published in 2018 at "ChemMedChem"
DOI: 10.1002/cmdc.201800176
Abstract: A 3D quantitative structure–activity relationship (3D‐QSAR) model for predicting the activity of heme oxygenase 1 (HO‐1) inhibitors was constructed with the aim of providing a useful tool for the identification, design, and optimization of novel HO‐1… read more here.
Keywords: scaffold hopping; heme oxygenase; model; oxygenase inhibitors ... See more keywords
Exploring isofunctional molecules: Design of a benchmark and evaluation of prediction performance
Sign Up to like & getrecommendations! Published in 2023 at "Molecular Informatics"
DOI: 10.1002/minf.202200216
Abstract: Identification of novel chemotypes with biological activity similar to a known active molecule is an important challenge in drug discovery called ‘scaffold hopping’. Small‐, medium‐, and large‐step scaffold hopping efforts may lead to increasing degrees… read more here.
Keywords: exploring isofunctional; large step; step scaffold; benchmark ... See more keywords
Molecular Scaffold Hopping via Holistic Molecular Representation.
Sign Up to like & getrecommendations! Published in 2021 at "Methods in molecular biology"
DOI: 10.1007/978-1-0716-1209-5_2
Abstract: Molecular descriptors encode a variety of molecular representations for computer-assisted drug discovery. Here, we focus on the Weighted Holistic Atom Localization and Entity Shape (WHALES) descriptors, which were originally designed for scaffold hopping from natural… read more here.
Keywords: scaffold; molecular scaffold; hopping via; scaffold hopping ... See more keywords
Free energy perturbation (FEP)-guided scaffold hopping
Sign Up to like & getrecommendations! Published in 2021 at "Acta Pharmaceutica Sinica B"
DOI: 10.1016/j.apsb.2021.09.027
Abstract: Abstract Scaffold hopping refers to computer-aided screening for active compounds with different structures against the same receptor to enrich privileged scaffolds, which is a topic of high interest in organic and medicinal chemistry. However, most… read more here.
Keywords: fep; perturbation fep; scaffold hopping; fep guided ... See more keywords
Discovery of potent IDO1 inhibitors derived from tryptophan using scaffold-hopping and structure-based design approaches.
Sign Up to like & getrecommendations! Published in 2017 at "European journal of medicinal chemistry"
DOI: 10.1016/j.ejmech.2017.06.039
Abstract: Indoleamine 2,3-dioxygenase 1 (IDO1) is frequently hijacked by tumors to escape the host immune response, and the enzyme is now firmly established as an attractive target for cancer immunotherapy. To identify novel IDO1 inhibitors suitable… read more here.
Keywords: discovery potent; scaffold hopping; potent ido1; ido1 inhibitors ... See more keywords
Insertion of Small Flexible Linkers as a Useful Scaffold Hopping Tool in Agrochemistry.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of agricultural and food chemistry"
DOI: 10.1021/acs.jafc.1c07971
Abstract: Inserting small flexible linkers of only one- to three-atom chain lengths into a molecular backbone is an important scaffold hopping manipulation. Analogues derived from biologically active compounds through the utilization of such a strategy are… read more here.
Keywords: useful scaffold; scaffold hopping; small flexible; insertion small ... See more keywords
Reversal of Functional Groups as a Useful Scaffold Hopping Tool in Agrochemistry.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of agricultural and food chemistry"
DOI: 10.1021/acs.jafc.1c08009
Abstract: Reverting the orientation of a functional group by exchanging molecular parts of it is an important scaffold hopping manipulation, as biologically active compounds and their analogs, which underwent such a transformation, are often similar in… read more here.
Keywords: useful scaffold; reversal functional; functional groups; hopping tool ... See more keywords
Scaffold-Hopping Approach To Identify New Chemotypes of Dimpropyridaz.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of agricultural and food chemistry"
DOI: 10.1021/acs.jafc.2c00636
Abstract: Dimpropyridaz is a pyrazole carboxamide insecticide with a novel mode of action, currently under worldwide development by BASF, providing excellent activity against sucking pests. A series of dimpropyridaz analogues were designed to investigate the impact… read more here.
Keywords: chemotypes dimpropyridaz; approach identify; new chemotypes; identify new ... See more keywords
Bioisosterism and Scaffold Hopping in Modern Nematicide Research.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of agricultural and food chemistry"
DOI: 10.1021/acs.jafc.2c00785
Abstract: The application of agrochemicals is critical to global food safety. Nowadays, environmentally friendly green agrochemicals are the trend in field crop protection. The research and development of nematicides absorbed more attention as a typical representation… read more here.
Keywords: new nematicides; bioisosterism scaffold; fluensulfone analogues; scaffold hopping ... See more keywords
Isosteric Ring Exchange as a Useful Scaffold Hopping Tool in Agrochemistry.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of agricultural and food chemistry"
DOI: 10.1021/acs.jafc.3c00997
Abstract: Replacing one ring in a molecule by a different carba- or heterocycle is an important scaffold hopping manipulation, because biologically active compounds and their analogues, which underwent such a transformation, are often similar in size,… read more here.
Keywords: ring exchange; exchange useful; useful scaffold; isosteric ring ... See more keywords