Zobrazeno 1 - 10
of 26
pro vyhledávání: '"Ada Sedova"'
Publikováno v:
Scientific Data, Vol 10, Iss 1, Pp 1-15 (2023)
Abstract In this work, we expand on a dataset recently introduced for protein interface prediction (PIP), the Database of Interacting Protein Structures (DIPS), to present DIPS-Plus, an enhanced, feature-rich dataset of 42,112 complexes for machine l
Externí odkaz:
https://doaj.org/article/55a14900d69745cb88cac888e98a0ddf
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
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:
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
High-Performance Deep Learning Toolbox for Genome-Scale Prediction of Protein Structure and Function
Autor:
Mu Gao, Peik Lund-Andersen, Alex Morehead, Sajid Mahmud, Chen Chen, Xiao Chen, Nabin Giri, Raj S. Roy, Farhan Quadir, T. Chad Effler, Ryan Prout, Subil Abraham, Wael Elwasif, N. Quentin Haas, Jeffrey Skolnick, Jianlin Cheng, Ada Sedova
Publikováno v:
Workshop Mach Learn HPC Environ
Computational biology is one of many scientific disciplines ripe for innovation and acceleration with the advent of high-performance computing (HPC). In recent years, the field of machine learning has also seen significant benefits from adopting HPC
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dcf4dad9e4fcf57445a21c0660acc9c7
https://pubmed.ncbi.nlm.nih.gov/35112110
https://pubmed.ncbi.nlm.nih.gov/35112110
Publikováno v:
2021 IEEE International Conference on Bioinformatics and Biomedicine (BIBM).
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1f59c4de106d9a512dc201dad29c7074
https://doi.org/10.1109/bibm52615.2021.9669317
https://doi.org/10.1109/bibm52615.2021.9669317
Autor:
Russell B Davidson, Jess Woods, T Chad Effler, Mathialakan Thavappiragasam, Julie C Mitchell, Jerry M Parks, Ada Sedova
Publikováno v:
Bioinformatics. 38:3297-3298
Summary Easy-to-use, open-source, general-purpose programs for modeling a protein structure from inter-atomic distances are needed for modeling from experimental data and refinement of predicted protein structures. OpenMDlr is an open-source Python p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d005659d271ed8868df73b77cea1ad04
https://doi.org/10.1093/bioinformatics/btac307
https://doi.org/10.1093/bioinformatics/btac307
Autor:
Dwayne A. Elias, Jerry M. Parks, T. Chad Effler, Mathialakan Thavappiragasam, Jess Woods, Ada Sedova, Russell B. Davidson
Publikováno v:
BCB
Protein structure prediction has become increasingly popular and successful in recent years. An essential step for fragment-free, template-free methods is the generation of a final three-dimensional protein model from a set of predicted amino acid co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::50024345243327967f7f2c56a7c7c21f
https://doi.org/10.1145/3459930.3469510
https://doi.org/10.1145/3459930.3469510