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pro vyhledávání: '"A. Fromer"'
Engineering molecules to exhibit precise 3D intermolecular interactions with their environment forms the basis of chemical design. In ligand-based drug design, bioisosteric analogues of known bioactive hits are often identified by virtually screening
Externí odkaz:
http://arxiv.org/abs/2411.04130
Autor:
Fromer, Jenna, Wang, Runzhong, Manjrekar, Mrunali, Tripp, Austin, Hernández-Lobato, José Miguel, Coley, Connor W.
Batched Bayesian optimization (BO) can accelerate molecular design by efficiently identifying top-performing compounds from a large chemical library. Existing acquisition strategies for batch design in BO aim to balance exploration and exploitation.
Externí odkaz:
http://arxiv.org/abs/2410.06333
Autor:
Fromer, Jenna C., Coley, Connor W.
Small molecules exhibiting desirable property profiles are often discovered through an iterative process of designing, synthesizing, and testing sets of molecules. The selection of molecules to synthesize from all possible candidates is a complex dec
Externí odkaz:
http://arxiv.org/abs/2311.02187
The discovery of therapeutic molecules is fundamentally a multi-objective optimization problem. One formulation of the problem is to identify molecules that simultaneously exhibit strong binding affinity for a target protein, minimal off-target inter
Externí odkaz:
http://arxiv.org/abs/2310.10598
Autor:
Robin Blades, Wendy Berry Mendes, Brian P. Don, Stefanie E. Mayer, Rebecca Dileo, Julia O'Bryan, Elena Fromer, Joanna Y. Guan, Sylvia S. Cheng, Ashley E. Mason, Aric A. Prather, Elissa S. Epel
Publikováno v:
Comprehensive Psychoneuroendocrinology, Vol 20, Iss , Pp 100272- (2024)
Objective: Stress is a driver of depression, and people with depression often struggle to cope with stress and anxiety. This study directly compares the mental health effects of a Wim Hof Method intervention to an active control condition (slow breat
Externí odkaz:
https://doaj.org/article/af2a80644a9d4dbca7d14c045547792c
Autor:
Fromer, Jenna C., Coley, Connor W.
Molecular discovery is a multi-objective optimization problem that requires identifying a molecule or set of molecules that balance multiple, often competing, properties. Multi-objective molecular design is commonly addressed by combining properties
Externí odkaz:
http://arxiv.org/abs/2210.07209
Autor:
Blades, Robin, Mendes, Wendy Berry, Don, Brian P., Mayer, Stefanie E., Dileo, Rebecca, O'Bryan, Julia, Fromer, Elena, Guan, Joanna Y., Cheng, Sylvia S., Mason, Ashley E., Prather, Aric A., Epel, Elissa S.
Publikováno v:
In Comprehensive Psychoneuroendocrinology November 2024 20
Autor:
Fromer, Debra L., Cheng, Wendy Y., Gao, Chi, Mahendran, Malena, Hilts, Annalise, Duh, Mei Sheng, Joshi, Ashish V., Mulgirigama, Aruni, Mitrani-Gold, Fanny S.
Publikováno v:
In Urology August 2024 190:1-10
Akademický článek
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Autor:
Aric A. Prather, Ethan G. Dutcher, James Robinson, Jue Lin, Elizabeth Blackburn, Frederick M. Hecht, Ashley E. Mason, Elena Fromer, Bresh Merino, Remi Frazier, Julia O’Bryan, Stacy Drury, Elissa S. Epel
Publikováno v:
Scientific Reports, Vol 13, Iss 1, Pp 1-9 (2023)
Abstract As concerns related to the COVID-19 pandemic continue, it is critical to understand the impact of vaccination type on neutralizing antibody response durability as well as to identify individual difference factors related to decline in neutra
Externí odkaz:
https://doaj.org/article/6cbf0f87c5284c009858c2f202a6f52e