Public (Q)SAR Services, Integrated Modeling Environments, and Model Repositories on the Web: State of the Art and Perspectives for Future Development
Sign Up to like & getrecommendations! Published in 2017 at "Molecular Informatics"
DOI: 10.1002/minf.201600082
Abstract: Thousands of (Quantitative) Structure‐Activity Relationships (Q)SAR models have been described in peer‐reviewed publications; however, this way of sharing seldom makes models available for the use by the research community outside of the developer's laboratory. Conversely,… read more here.
Keywords: integrated modeling; modeling environments; environments model; sar ... See more keywords
Integrated modeling and electrochemical study of Myrobalan extract for mild steel corrosion retardation in acidizing media
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DOI: 10.1016/j.molliq.2019.112046
Abstract: Abstract In the present study, the corrosion inhibitory impact of Myrobalan aqueous extract was investigated via several experimental (electrochemical and surface) and computer modeling (Monte Carlo (MC), molecular dynamics (MD) and density functional theory (DFT))… read more here.
Keywords: integrated modeling; myrobalan extract; study; corrosion ... See more keywords
Integrated modeling and analysis of intracellular and intercellular mechanisms in shaping the interferon response to viral infection
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DOI: 10.1371/journal.pone.0186105
Abstract: The interferons (IFNs) responses to viral infection are heterogeneous, while the underlying mechanisms for variability among cells are still not clear. In this study, we developed a hybrid model to systematically identify the sources of… read more here.
Keywords: modeling analysis; integrated modeling; intercellular mechanisms; viral infection ... See more keywords
A decision support system for indirect potable reuse based on integrated modeling and futurecasting
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DOI: 10.2166/wrd.2019.071
Abstract: Optimal operation of water reclamation facilities (WRFs) is critical for an indirect potable reuse (IPR) system, especially when the reclaimed water constitutes a major portion of the safe yield, as in the case of the… read more here.
Keywords: potable reuse; system; water; integrated modeling ... See more keywords