Zobrazeno 1 - 10
of 38
pro vyhledávání: '"Sergio E. Wong"'
Autor:
Garrett A. Stevenson, Dan Kirshner, Brian J. Bennion, Yue Yang, Xiaohua Zhang, Adam Zemla, Marisa W. Torres, Aidan Epstein, Derek Jones, Hyojin Kim, W. F. D. Bennett, Sergio E. Wong, Jonathan E. Allen, Felice C. Lightstone
Protein-ligand interactions are essential to drug discovery and drug development efforts. Desirable on-target or multi-target interactions are a first step in finding an effective therapeutic; undesirable off-target interactions are a first step in a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1cd0900d8164c3ed5ef91a42d184f67c
https://doi.org/10.1101/2023.05.11.538979
https://doi.org/10.1101/2023.05.11.538979
Autor:
Jonathan E. Allen, Garrett A. Stevenson, Brent W. Segelke, W. F. Drew Bennett, Marisa W. Torres, Brooke Harmon, Aidan Epstein, Magdalena Franco, Monica K. Borucki, Maxwell Stefan, Derek Jones, Sergio E. Wong, Deepa K. Murugesh, Fangqiang Zhu, Daniel A. Kirshner, Jacky Lo, Oscar A. Negrete, Edwin A. Saada, Kevin McLoughlin, Brian J. Bennion, Edmond Y. Lau, Felice C. Lightstone, Adam Zemla, Feliza Bourguet, Stewart He, Hyojin Kim, Victoria Lao, Yue Yang, M. P. Katz, Richard A Mosesso, Xiaohua Zhang, Dina R. Weilhammer
Publikováno v:
SC
Structure-based Deep Fusion models were recently shown to outperform several physics- and machine learning-based protein-ligand binding affinity prediction methods. As part of a multi-institutional COVID-19 pandemic response, over 500 million small m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4d8b837a2383688a73d5d324d93f95de
https://doi.org/10.1145/3458817.3476193
https://doi.org/10.1145/3458817.3476193
Autor:
Montiago X LaBute, Xiaohua Zhang, Jason Lenderman, Brian J Bennion, Sergio E Wong, Felice C Lightstone
Publikováno v:
PLoS ONE, Vol 9, Iss 9, p e106298 (2014)
Late-stage or post-market identification of adverse drug reactions (ADRs) is a significant public health issue and a source of major economic liability for drug development. Thus, reliable in silico screening of drug candidates for possible ADRs woul
Externí odkaz:
https://doaj.org/article/3f5e154ee4fe418c802150f7e9b7a8dd
Publikováno v:
PLoS ONE, Vol 9, Iss 2, p e87058 (2014)
Product regioselectivity as influenced by molecular recognition is a key aspect of enzyme catalysis. We applied large-scale two-dimensional (2D) umbrella sampling (USP) simulations to characterize acetaminophen (APAP) binding in the active sites of t
Externí odkaz:
https://doaj.org/article/3f98fff52b1b43aa92cd90c22a6ada75
Autor:
W. F. Drew Bennett, Jonathan E. Allen, Felice C. Lightstone, Xiaohua Zhang, Garrett A. Stevenson, Daniel A. Kirshner, Adam Zemla, Sergio E. Wong, Hyojin Kim, Derek Jones
Publikováno v:
Journal of chemical information and modeling. 61(4)
Predicting accurate protein-ligand binding affinities is an important task in drug discovery but remains a challenge even with computationally expensive biophysics-based energy scoring methods and state-of-the-art deep learning approaches. Despite th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4b38724bc4e3aad380cb28843f4e5cb0
https://pubmed.ncbi.nlm.nih.gov/33754707
https://pubmed.ncbi.nlm.nih.gov/33754707
Publikováno v:
PLoS ONE, Vol 8, Iss 5, p e62535 (2013)
We present an enzyme protein function identification algorithm, Catalytic Site Identification (CatSId), based on identification of catalytic residues. The method is optimized for highly accurate template identification across a diverse template libra
Externí odkaz:
https://doaj.org/article/e00c6b05f15a48fd8e0da4b0f2f56080
Autor:
Leslie W Tari, Xiaoming Li, Michael Trzoss, Daniel C Bensen, Zhiyong Chen, Thanh Lam, Junhu Zhang, Suk Joong Lee, Grayson Hough, Doug Phillipson, Suzanne Akers-Rodriguez, Mark L Cunningham, Bryan P Kwan, Kirk J Nelson, Amanda Castellano, Jeff B Locke, Vickie Brown-Driver, Timothy M Murphy, Voon S Ong, Chris M Pillar, Dean L Shinabarger, Jay Nix, Felice C Lightstone, Sergio E Wong, Toan B Nguyen, Karen J Shaw, John Finn
Publikováno v:
PLoS ONE, Vol 8, Iss 12, p e84409 (2013)
Increasing resistance to every major class of antibiotics and a dearth of novel classes of antibacterial agents in development pipelines has created a dwindling reservoir of treatment options for serious bacterial infections. The bacterial type IIA t
Externí odkaz:
https://doaj.org/article/61b9ed4eb647499192d901bd0163432e
Autor:
Edmond Y Lau, Sergio E Wong, Sarah E Baker, Jane P Bearinger, Lucas Koziol, Carlos A Valdez, Joseph H Satcher, Roger D Aines, Felice C Lightstone
Publikováno v:
PLoS ONE, Vol 8, Iss 6, p e66187 (2013)
In nature, the zinc metalloenzyme carbonic anhydrase II (CAII) efficiently catalyzes the conversion of carbon dioxide (CO2) to bicarbonate under physiological conditions. Many research efforts have been directed towards the development of small molec
Externí odkaz:
https://doaj.org/article/0c2fb43b2d2d4363bc2bb23b921df451
Autor:
Xiaohua Zhang, Thomas O'Hara, David E. Krummen, Sergio E. Wong, Jonathan P. Cranford, Jean-Luc Fattebert, Christopher T. Villongco, David F. Richards, Robert C. Blake, Andrew D. McCulloch, James N. Glosli, Omar M. Hafez, Joseph Loscalzo, Felice C. Lightstone
Publikováno v:
Cardiovascular Engineering and Technology
Patient-specific models of the ventricular myocardium, combined with the computational power to run rapid simulations, are approaching the level where they could be used for personalized cardiovascular medicine. A major remaining challenge is determi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2e54ecf55ac53d5e1d07273f0ec2b225
https://doi.org/10.1007/s13239-018-0347-0
https://doi.org/10.1007/s13239-018-0347-0
Publikováno v:
BMC Bioinformatics, Vol 20, Iss 1, Pp 1-16 (2019)
BMC Bioinformatics
BMC Bioinformatics
BackgroundLiving organisms need to allocate their limited resources in a manner that optimizes their overall fitness by simultaneously achieving several different biological objectives. Examination of these biological trade-offs can provide invaluabl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c9e91c421bf29b0f2b2cb5eb1611f047
https://doi.org/10.1186/s12859-019-2844-z
https://doi.org/10.1186/s12859-019-2844-z