Zobrazeno 1 - 9
of 9
pro vyhledávání: '"J. Dana Honeycutt"'
Autor:
Leo S. Bleicher, Ton van Daelen, J. Dana Honeycutt, Moises Hassan, Jayaraman Chandrasekhar, William Shirley, Vickie Tsui, Uli Schmitz
Publikováno v:
Frontiers in Drug Discovery, Vol 2 (2022)
AI/ML methods in drug discovery are maturing and their utility and impact is likely to permeate many aspects of drug discovery including lead finding and lead optimization. Typical methods utilize ML-models for structure-property prediction with simp
Externí odkaz:
https://doaj.org/article/0207367695624b63beab647c00d02e29
Publikováno v:
Burger's Medicinal Chemistry and Drug Discovery
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::befc0391a4163732094db182eb96b777
https://doi.org/10.1002/0471266949.bmc122.pub2
https://doi.org/10.1002/0471266949.bmc122.pub2
Publikováno v:
Drug Discovery Today. 15:451-460
Modern drug discovery involves the simultaneous optimization of many physicochemical and biological properties that transcends the historical focus on bioactivity alone. The process of resolving many requirements is termed 'multi-objective optimizati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cb44cb9c9a0de2f448b731d8467b21da
https://doi.org/10.1016/j.drudis.2010.04.003
https://doi.org/10.1016/j.drudis.2010.04.003
Publikováno v:
Burger's Medicinal Chemistry and Drug Discovery
Drug discovery requires the simultaneous optimization of many properties such as bioactivity, absorption, distribution, metabolism, excretion, toxicity, and the underlying physicochemical properties. The ability to consider many such requirements is
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4c01c4eaf67a17bab0bd96a157e6b393
https://doi.org/10.1002/0471266949.bmc122
https://doi.org/10.1002/0471266949.bmc122
Autor:
J. Dana Honeycutt, Jeffrey D. Weinhold, John G. Curro, J. D. Londono, Anton Habenschuss, J. J. Rajasekaran
Publikováno v:
Macromolecules. 30:6264-6273
Atomistically realistic polymer reference interaction site model (PRISM) calculations on isotactic and syndiotactic polypropylene liquids were compared with wide-angle X-ray scattering measurements at 180 and 183 °C. The intramolecular structure fac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4a78ce5f694316ab30dfa101567b5533
https://doi.org/10.1021/ma970500l
https://doi.org/10.1021/ma970500l
Publikováno v:
Macromolecules. 25:4905-4910
The RIS model is usually considered to be an excellent description of the single-chain structure of polymer chains both in the melt and in θ solvents. The manifestation of this single-chain structure is the correlation function ω(r), which is the p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4f5a8a4620b8c8b8be8c15c52455d9eb
https://doi.org/10.1021/ma00045a013
https://doi.org/10.1021/ma00045a013
Autor:
J. Dana. Honeycutt, Hans C. Andersen
Publikováno v:
The Journal of Physical Chemistry. 91:4950-4963
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6b623696118fd9a441fadbeafe2607ed
https://doi.org/10.1021/j100303a014
https://doi.org/10.1021/j100303a014
Autor:
J. Dana. Honeycutt, Hans C. Andersen
Publikováno v:
Chemical Physics Letters. 108:535-538
The sudden rapid crystallization observed after a variable induction time in molecular dynamics simulations of the supercooled Lennard-Jones liquid is an artifact of periodic boundary conditions and is not related to formation of a critical nucleus.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::955ccb394cb6118c80a86b6f4ca97e19
https://doi.org/10.1016/0009-2614(84)85049-6
https://doi.org/10.1016/0009-2614(84)85049-6
Autor:
Hans C. Andersen, J. Dana. Honeycutt
Publikováno v:
The Journal of Physical Chemistry. 90:1585-1589
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::468d4377305f68ebb0b751b539210c31
https://doi.org/10.1021/j100399a026
https://doi.org/10.1021/j100399a026