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Prediction of physicochemical properties of energetic materials
Fluid Phase Equilibria, 2008Abstract An assessment of environmental impacts of new munitions is an important step for maintaining mission readiness in the Army industrial base. During production, waste streams generated may contain small amounts of the energetic material. Knowing how this material may partition in the environment is beneficial to development of waste treatment ...
Rebecca K. Toghiani +3 more
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Prediction of physicochemical properties based on neural network modelling
Advanced Drug Delivery Reviews, 2003The literature describing neural network modelling to predict physicochemical properties of organic compounds from the molecular structure is reviewed from the perspective of pharmaceutical research. The standard three-layer, feed-forward neural network is the technique most frequently used, although the use of other techniques is increasing.
Jyrki, Taskinen, Jouko, Yliruusi
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Development of models to predict physicochemical properties of PFAS
2021Presentation to the American Chemical Society (ACS) Fall 2021 National Meeting August 2021Science Inventory, CCTE products: https://cfpub.epa.gov/si/si_public_search_results.cfm?advSearch=true&showCriteria=2&keyword=CCTE&TIMSType=&TIMSSubTypeID=&epaNumber=&ombCat=Any&dateBeginPublishedPresented=07/01/2017& ...
Martin, Todd +3 more
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Predicting Rice Physicochemical Properties Using Thickness Fraction Properties
Cereal Chemistry, 2006ABSTRACTLong‐grain rice cultivars Francis and Wells and hybrid XL8 Clearfield were harvested from two locations at three harvest moisture contents (HMC) in 2003. The rough rice was dried, fractionated into thin, medium, and thick fractions, and milled. Physicochemical properties of unfractionated and fractionated samples were determined. The effects of
T. J. Siebenmorgen +2 more
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Predicting Fate-Related Physicochemical Properties
2007The environmental fate of chemical substances is determined by partitioning between environmental compartments, and by transport and degradation processes. In this context, long range transport potential and persistence are important characteristics of the compound behaviour [1-7].
G. Schüürmann +5 more
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Predicting the Metabolic Pathways of Small Molecules Based on Their Physicochemical Properties
Protein & Peptide Letters, 2012How to correctly and efficiently map small molecule to its possible metabolic pathway is a meaningful topic to metabonomics research. In this work, a novel approach to address this problem was introduced to encode physicochemical properties of small molecules.
Chun-Rong, Peng +5 more
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Chemoinformatics – predicting the physicochemical properties of 'drug-like' molecules
Current Opinion in Biotechnology, 2000A few major advances have occurred in the area of physicochemical modeling of organic compounds during the past several years, spurred on by changes in the pharmaceutical industry. Recent advances include the ability to categorize and screen the overall physicochemical properties of potential drug candidates based entirely on their molecular structures
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Multi-granularity physicochemical-inspired molecular representation learning for property prediction
Expert Systems With ApplicationsHong Wang, Yanshen Ssun, Luhe Zhuang
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Predicting and Tuning Physicochemical Properties in Lead Optimization: Amine Basicities
ChemMedChem, 2007AbstractThis review describes simple and useful concepts for predicting and tuning the pKa values of basic amine centers, a crucial step in the optimization of physical and ADME properties of many lead structures in drug‐discovery research. The article starts with a case study of tricyclic thrombin inhibitors featuring a tertiary amine center with pKa ...
Morgenthaler M +13 more
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