Zobrazeno 1 - 10
of 30
pro vyhledávání: '"Ignacio Aliagas"'
Autor:
Eric M. Kofoed, Ignacio Aliagas, Terry Crawford, Jialin Mao, Seth F. Harris, Min Xu, Shumei Wang, Ping Wu, Fang Ma, Kevin Clark, Jessica Sims, Yiming Xu, Yutian Peng, Elizabeth Skippington, Ying Yang, Janina Reeder, Savita Ubhayakar, Matt Baumgardner, Zhengyin Yan, Jacob Chen, Summer Park, Hua Zhang, Chun-Wan Yen, Maria Lorenzo, Nicholas Skelton, Xiaorong Liang, Liuxi Chen, Bridget Hoag, Chun Sing Li, Zhiguo Liu, John Wai, Xingrong Liu, Jun Liang, Man Wah Tan
Publikováno v:
mBio, Vol 15, Iss 10 (2024)
ABSTRACT Guanine nucleotides are required for growth and viability of cells due to their structural role in DNA and RNA, and their regulatory roles in translation, signal transduction, and cell division. The natural antibiotic mycophenolic acid (MPA)
Externí odkaz:
https://doaj.org/article/92da914a1cc64fff8b2ab55b0e41acbf
Autor:
Man-Ling Lee, Ignacio Aliagas, Jianwen A. Feng, Thomas Gabriel, T. J. O’Donnell, Benjamin D. Sellers, Bernd Wiswedel, Alberto Gobbi
Publikováno v:
Journal of Cheminformatics, Vol 9, Iss 1, Pp 1-14 (2017)
Abstract Background Analyzing files containing chemical information is at the core of cheminformatics. Each analysis may require a unique workflow. This paper describes the chemalot and chemalot_knime open source packages. Chemalot is a set of comman
Externí odkaz:
https://doaj.org/article/edfb9c52e3044076802ecdada87add4f
Publikováno v:
Journal of Computer-Aided Molecular Design. 36:253-262
In drug discovery, partition and distribution coefficients, logP and logD for octanol/water, are widely used as metrics of the lipophilicity of molecules, which in turn have a strong influence on the bioactivity and bioavailability of potential drugs
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ecf800594ce6384f55f2d77d79a45929
https://doi.org/10.1007/s10822-022-00450-9
https://doi.org/10.1007/s10822-022-00450-9
Publikováno v:
Drug Metabolism Letters
Background: There is a continued need for improvements in the efficiency of metabolite structure elucidation. Objective: We propose to take LC Retention Time (RT) into consideration during the process of structure determination. Methods: Herein, we d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cfcc42959da9123b16c70ea611efc7a4
https://doi.org/10.2174/1872312812666180802093347
https://doi.org/10.2174/1872312812666180802093347
Publikováno v:
ACS Medicinal Chemistry Letters. 9:522-527
[Image: see text] The optimization of the pharmacokinetic profile of a drug is one of the crucial aspects of medicinal chemistry campaigns. When efficacy is driven by a continuous coverage of the minimum efficacious plasma concentration, half-life mu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bcdf90d329b4dc56489184b34d4e844a
https://doi.org/10.1021/acsmedchemlett.8b00047
https://doi.org/10.1021/acsmedchemlett.8b00047
Autor:
Jeff Blaney, Man-Ling Lee, Alberto Gobbi, Ignacio Aliagas, Vickie Tsui, Philippe Bergeron, Erin K. Bradley, Daniel F. Ortwine, Michael F. T. Koehler, Jianwen A. Feng, Johnny Wu
Publikováno v:
Journal of Computer-Aided Molecular Design. 29:511-523
Structure- and property-based drug design is an integral part of modern drug discovery, enabling the design of compounds aimed at improving potency and selectivity. However, building molecules using desktop modeling tools can easily lead to poor desi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9389847212e31c57ba321ed8ae96c49a
https://doi.org/10.1007/s10822-015-9845-4
https://doi.org/10.1007/s10822-015-9845-4
Autor:
Jianwen A. Feng, Benjamin D. Sellers, T. J. O'Donnell, Thomas R. Gabriel, Alberto Gobbi, Bernd Wiswedel, Man-Ling Lee, Ignacio Aliagas
Publikováno v:
Journal of Cheminformatics, Vol 9, Iss 1, Pp 1-14 (2017)
Journal of Cheminformatics
Journal of Cheminformatics
Background Analyzing files containing chemical information is at the core of cheminformatics. Each analysis may require a unique workflow. This paper describes the chemalot and chemalot_knime open source packages. Chemalot is a set of command line pr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::692819abb5f26eaef95c56f12a98ca41
https://doi.org/10.1186/s13321-017-0228-9
https://doi.org/10.1186/s13321-017-0228-9
Autor:
Ignacio, Aliagas, Raphaëlle, Berger, Kristin, Goldberg, Rachel T, Nishimura, John, Reilly, Paul, Richardson, Daniel, Richter, Edward C, Sherer, Brian A, Sparling, Marian C, Bryan
Publikováno v:
Journal of medicinal chemistry. 60(14)
With the development of ever-expanding synthetic methodologies, a medicinal chemist's toolkit continues to swell. However, with finite time and resources as well as a growing understanding of our field's environment impact, it is critical to refine w
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::ca3e4907ba311e0949c129ff9491067e
https://pubmed.ncbi.nlm.nih.gov/28375009
https://pubmed.ncbi.nlm.nih.gov/28375009
Autor:
Daniel F. Ortwine, Donald E. Schmidt, Joseph Pease, Joseph Victorino, Ignacio Aliagas, Chris Hamman, Mengling Wong
Publikováno v:
Journal of Chromatography A. 1305:310-319
A rapid screening method to identify the best conditions for chiral separations is described. We analyzed a representative set of 80 racemic compounds against 25 different chiral stationary phases with three different mobile phases to identify the co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e0126d72334c03cfdf0f385bdd355ae7
https://doi.org/10.1016/j.chroma.2013.07.046
https://doi.org/10.1016/j.chroma.2013.07.046
Autor:
Wendy Lee, Lionel Rouge, Joachim Rudolph, Sreemathy Ramaswamy, Klaus P. Hoeflich, Suzanne Tay, Lesley J. Murray, Ignacio Aliagas, Christopher E. Heise, Hank La, Weiru Wang, Robert Mintzer, James J. Crawford, Simon Mathieu
Publikováno v:
Bioorganicmedicinal chemistry letters. 26(15)
A series of 4-azaindole-containing p21-activated kinase-1 (PAK1) inhibitors was prepared with the goal of improving physicochemical properties relative to an indole starting point. Indole 1 represented an attractive, non-basic scaffold with good PAK1
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ae68472ef47fb32d1b40f899b04ebe3e
https://pubmed.ncbi.nlm.nih.gov/27346791
https://pubmed.ncbi.nlm.nih.gov/27346791