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
doaj +1 more source
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
doaj +1 more source
QSAR study for carcinogenicity in a large set of organic compounds [PDF]
, 2012 In our continuing efforts to find out acceptable Absorption, Distribution, Metabolization, Elimination and Toxicity (ADMET) properties of organic compounds, we establish linear QSAR models for the carcinogenic potential prediction of 1464 compounds taken
Castro, Eduardo Alberto +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
doaj +1 more source
Computer Aided Aroma Design. I. Molecular knowledge framework [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 ...
Floquet, Pascal +5 more
core +3 more sources
MI-NODES multiscale models of metabolic reactions, brain connectome, ecological, epidemic, world trade, and legal-social networks [PDF]
, 2015 [Abstract] Complex systems and networks appear in almost all areas of reality. We find then from proteins residue networks to Protein Interaction Networks (PINs). Chemical reactions form Metabolic Reactions Networks (MRNs) in living beings or Atmospheric
Duardo-Sánchez, Aliuska +2 more
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Quantitative structure-property relationship studies for the prediction of the vapor pressure of volatile organic compounds [PDF]
Journal of the Serbian Chemical Society, 2019 A theoretical model (QSPR) using multiple linear regression analysis for predicting the vapor pressure (pv) of volatile organic compounds (VOCs) has been developed. A series of 51 compounds were analyzed by multiple linear regression analysis. First, the
Zine Mounia +3 more
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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
doaj +1 more source
Minimum Detour Index of Tricyclic Graphs
Journal of Chemistry, 2019 The detour index of a connected graph is defined as the sum of the detour distances (lengths of longest paths) between unordered pairs of vertices of the graph.
Wei Fang, Zheng-Qun Cai, Xiao-Xin Li
doaj +1 more source
Probabilistic Rely-guarantee Calculus [PDF]
, 2015 Jones' rely-guarantee calculus for shared variable concurrency is extended to include probabilistic behaviours. We use an algebraic approach which combines and adapts probabilistic Kleene algebras with concurrent Kleene algebra.
McIver, Annabelle +2 more
core +1 more source