Comprehensive Approach of 19F Nuclear Magnetic Resonance, Enzymatic, and In Silico Methods for Site-Specific Hit Selection and Validation of Fragment Molecules that Inhibit Methionine γ-Lyase Activity

Autor: Tomoki Yonezawa, Yuichiro Kezuka, Kazuyoshi Ikeda, Etsuko Katoh, Masanori Osawa, Takamasa Nonaka

Publikováno v: Journal of Medicinal Chemistry. 64:14299-14310

Fragment-based screening using 19F NMR (19F-FS) is an efficient method for exploring seed and lead compounds for drug discovery. Here, we demonstrate the utility and merits of using 19F-FS for methionine γ-lyase-binding fragments, together with a 19

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8085b52b772fecf7881f9777df91d298
https://doi.org/10.1021/acs.jmedchem.1c00766

Intrinsic physicochemical profile of marketed antibody-based biotherapeutics

Autor: Sandeep Kumar, Priyanka Gupta, Lucky Ahmed, Andrew E. Nixon, Justin Scheer, Kyle P. Martin

Publikováno v: Proceedings of the National Academy of Sciences of the United States of America

Significance Successful biologic drug discovery and development involves finding functional as well as developable candidates. Once a candidate has been demonstrated to be functional, the next step is to determine whether it can be translated into a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b2f38819b8220131d49f2fe25f9d5d9e
https://pubmed.ncbi.nlm.nih.gov/34504010

Pros and cons of virtual screening based on public 'Big Data': In silico mining for new bromodomain inhibitors

Autor: Yurii S. Moroz, O. V. Vasylchenko, Alexandre Varnek, Anastasiia Gryniukova, Dragos Horvath, Petro Borysko, Jürgen Bajorath, Kateryna A. Tolmachova, Iuri Casciuc

Publikováno v: European Journal of Medicinal Chemistry
European Journal of Medicinal Chemistry, Elsevier, 2019, 165, pp.258-272. ⟨10.1016/j.ejmech.2019.01.010⟩

International audience; The Virtual Screening (VS) study described herein aimed at detecting novel Bromodomain BRD4 binders and relied on knowledge from public databases (ChEMBL, REAXYS) to establish a battery of predictive models of BRD activity for

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::536e08b4f9b80d86d9e72edf7d538cb9
https://doi.org/10.1016/j.ejmech.2019.01.010

SIGNAL: A web-based iterative analysis platform integrating pathway and network approaches optimizes hit selection from genome-scale assays

Autor: Samuel Katz, Nicolas W. Lounsbury, Kyle P. Webb, Iain D. C. Fraser, Clare E. Bryant, Jian Song

Publikováno v: Cell Syst

Hit selection from high throughput assays remains a critical bottleneck in realizing the potential of omic-scale studies in biology. Widely used methods such as setting of cutoffs, prioritizing pathway enrichments, or incorporating predicted network

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3061abdc51a1f6e570a8159432cae02f
https://pubmed.ncbi.nlm.nih.gov/33894945

High-throughput drug screening using the Ebola virus transcription- and replication-competent virus-like particle system

Autor: Hichul Kim, Ji-Young Min, Honggun Lee, Thomas Hoenen, Jihye Lee, Nakyung Lee, Constantin Radu, Inhee Choi, Saehong Min, Jinyeong Heo, Yoonae Ko, Alexander König, Marc P. Windisch, David Shum

Publikováno v: Antiviral Research. 158:226-237

The massive epidemic of Ebola virus disease (EVD) in West Africa, followed in recent months by two outbreaks in the Democratic Republic of the Congo, underline the importance of this severe disease. Because Ebola virus (EBOV) must be manipulated unde

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3424df646eb3cab901eedea803236548
https://doi.org/10.1016/j.antiviral.2018.08.013