Zobrazeno 1 - 10
of 44
pro vyhledávání: '"Jens Glaser"'
Autor:
Andrew E. Blanchard, Debsindhu Bhowmik, Zachary Fox, John Gounley, Jens Glaser, Belinda S. Akpa, Stephan Irle
Publikováno v:
Journal of Cheminformatics, Vol 15, Iss 1, Pp 1-12 (2023)
Abstract The vast size of chemical space necessitates computational approaches to automate and accelerate the design of molecular sequences to guide experimental efforts for drug discovery. Genetic algorithms provide a useful framework to incremental
Externí odkaz:
https://doaj.org/article/657d1801ec52459d824b47834dcb2517
Autor:
David M. Rogers, Rupesh Agarwal, Josh V. Vermaas, Micholas Dean Smith, Rajitha T. Rajeshwar, Connor Cooper, Ada Sedova, Swen Boehm, Matthew Baker, Jens Glaser, Jeremy C. Smith
Publikováno v:
Scientific Data, Vol 10, Iss 1, Pp 1-12 (2023)
Measurement(s) equilibrium association constant (KA) Technology Type(s) molecular docking by scoring function Factor Type(s) Chemical formula and connectivity Sample Characteristic - Organism Severe acute respiratory syndrome-related coronavirus Samp
Externí odkaz:
https://doaj.org/article/fa2418daad2b42f89bea3f819d7b07ae
Autor:
Andrew E Blanchard, John Gounley, Debsindhu Bhowmik, Mayanka Chandra Shekar, Isaac Lyngaas, Shang Gao, Junqi Yin, Aristeidis Tsaris, Feiyi Wang, Jens Glaser
Publikováno v:
The International Journal of High Performance Computing Applications. 36:587-602
The COVID-19 pandemic highlights the need for computational tools to automate and accelerate drug design for novel protein targets. We leverage deep learning language models to generate and score drug candidates based on predicted protein binding aff
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a942b07e64540128e025a3b9f96334ea
https://doi.org/10.1177/10943420221121804
https://doi.org/10.1177/10943420221121804
Autor:
Andrew E. Blanchard, Mayanka Chandra Shekar, Shang Gao, John Gounley, Isaac Lyngaas, Jens Glaser, Debsindhu Bhowmik
Publikováno v:
IEEE Transactions on Evolutionary Computation. 26:793-799
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ffdeb8e895468e763fef95a58cc8e063
https://doi.org/10.1109/tevc.2022.3144045
https://doi.org/10.1109/tevc.2022.3144045
Publikováno v:
Journal of Chemical Information and Modeling.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8e83bd6376c66e96e09f056e83f4df78
https://doi.org/10.1021/acs.jcim.2c01530
https://doi.org/10.1021/acs.jcim.2c01530
Autor:
Andrew Blanchard, Debsindhu Bhowmik, Zachary Fox, John Gounley, Jens Glaser, Belinda S Akpa, Stephan Irle
The vast size of chemical space necessitates computational approaches to automate and accelerate the design of molecular sequences to guide experimental efforts for drug discovery. Genetic algorithms provide a useful framework to incrementally genera
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::94dcdf26cafb3f97637e852d1c0118e0
https://doi.org/10.26434/chemrxiv-2022-lh8kl-v2
https://doi.org/10.26434/chemrxiv-2022-lh8kl-v2
A critical step in structure-based drug discovery is predicting whether and how a candidate molecule binds to a model of a therapeutic target. However, substantial protein side chain movements prevent current screening methods, such as docking, from
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::59d3536951255a852bf2759cae6c61b8
https://doi.org/10.26434/chemrxiv-2022-7xq34
https://doi.org/10.26434/chemrxiv-2022-7xq34
Autor:
Scott LeGrand, Mathialakan Thavappiragasam, Jens Glaser, Andreas F. Tillack, Matthew B. Baker, Oscar Hernandez, Josh V. Vermaas, Aaron Scheinberg, David M. Rogers, Ada Sedova, Jeff Larkin, Swen Boehm
Publikováno v:
The International Journal of High Performance Computing Applications. 35:452-468
Time-to-solution for structure-based screening of massive chemical databases for COVID-19 drug discovery has been decreased by an order of magnitude, and a virtual laboratory has been deployed at scale on up to 27,612 GPUs on the Summit supercomputer
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9a79c7febfe5a67c8e4436b62f2cd6d3
https://doi.org/10.1177/10943420211001565
https://doi.org/10.1177/10943420211001565
Autor:
Josh V. Vermaas, Matthew B. Baker, Jeff Larkin, Oscar Hernandez, Swen Boehm, Jeremy C. Smith, Micholas Dean Smith, Jens Glaser, David M. Rogers, Ada Sedova
Publikováno v:
Computing in Science & Engineering. 23:7-16
The urgent search for drugs to combat SARS-CoV-2 has included the use of supercomputers. The use of general-purpose graphical processing units (GPUs), massive parallelism, and new software for high-performance computing (HPC) has allowed researchers
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::750baf8a0378d2faef6bc753e8c0b21a
https://doi.org/10.1109/mcse.2020.3036540
https://doi.org/10.1109/mcse.2020.3036540
Autor:
Jens Glaser, Ada Sedova, Stephanie Galanie, Daniel W. Kneller, Russell B. Davidson, Elvis Maradzike, Sara Del Galdo, Audrey Labbé, Darren J. Hsu, Rupesh Agarwal, Dmytro Bykov, Arnold Tharrington, Jerry M. Parks, Dayle M. A. Smith, Isabella Daidone, Leighton Coates, Andrey Kovalevsky, Jeremy C. Smith
Publikováno v:
ACS pharmacologytranslational science. 5(4)
Inhibition of the SARS-CoV-2 main protease (M
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6b2d3a49d4a229649222e5d9c6d78a7d
https://pubmed.ncbi.nlm.nih.gov/35434531
https://pubmed.ncbi.nlm.nih.gov/35434531