Enhanced Graph Isomorphism Network for Molecular ADMET Properties Prediction
IEEE Access, 2020 The evaluation of absorption, distribution, metabolism, exclusion, and toxicity (ADMET) properties plays a key role in a variety of domains including industrial chemicals, agrochemicals, cosmetics, environmental science, food chemistry, and particularly ...
Yuzhong Peng +5 more
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Trudy Odesskogo Politehničeskogo UniversitetaThis work presents the development and analysis of robust QSPR models for critical properties (pressure PC, temperature TC, and volume VC). The object of this study is a database consisting of 399 different organic compounds.
Єгор Костянтинович Пестерев +5 more
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Computation of Vertex-Based Topological Descriptors of Organometallic Monolayers of TM3C12S12
Journal of Mathematics, 2021 Topological descriptors are mathematical values related to chemical structures which are associated with different physicochemical properties. The use of topological descriptors has a great contribution in the field of quantitative structure-property ...
Dalal Alrowaili +6 more
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Computer Aided Aroma Design. II. Quantitative structure-odour relationship [PDF]
, 2008 Computer Aided Aroma Design (CAAD) is likely to become a hot issue as the REACH EC document targets many aroma compounds to require substitution. The two crucial steps in CAMD are the generation of candidate molecules and the estimation of properties ...
A.-Hassan Meniai +11 more
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Quantitative Structure-Property Relationship Studies on Ostwald Solubility and Partition Coefficients of Organic Solutes in Ionic Liquids [PDF]
, 2008 Article discussing quantitative structure-property relationship studies on Ostwald solubility and partition coefficients of organic solutes in ionic ...
Katritzky, Alan R. +13 more
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The heuristic-direct approach to quantitative structure-activity relationship analysis [PDF]
, 1993 The heuristic-direct approach to quantitative structure-activity relationship ...
COCCHI, Marina +7 more
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Supporting Information for Thesis titled "Cheminfomatics: Quantitative Structure Property Relationship Studies on Ames Mutagenicity and Surfactants Properties, and Small Molecule Library Visualisation" [PDF]
, 2022 Supporting Information for Thesis titled "Cheminfomatics: Quantitative Structure Property Relationship Studies on Ames Mutagenicity and Surfactants Properties, and Small Molecule Library ...
Chu, Charmaine Siu Man
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Quantitative Structure−Property Relationship for Prediction of the Lower Flammability Limit of Pure Compounds [PDF]
, 2015 A quantitative structure−property relationship (QSPR) study was performed to develop a model for prediction of the lower flammability limit (LFL) of pure compounds. The obtained model is a four-parameter multilinear equation.
Farhad Gharagheizi (1264443)
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Applications in Energy and Combustion ScienceThe ever-increasing importance of both energy security and sustainability motivates the design of carbon-neutral petroleum replacements from renewable resources. Fuel candidates are conventionally selected from existing databases with limited scope. This
Zhuo Chen +3 more
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Artificial Neural Network and Support Vector Regression Applied in Quantitative Structure-property Relationship Modelling of Solubility of Solid Solutes in Supercritical CO2 [PDF]
Kemija u Industriji, 2020 In this study, the solubility of 145 solid solutes in supercritical CO2 (scCO2) was correlated using computational intelligence techniques based on Quantitative Structure-Property Relationship (QSPR) models.
Mohammed Moussaoui +3 more
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