Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship StudiesSupport Vector Machines Prediction of the Mechanism of Toxic Action from Hydrophobicity and Experimental Toxicity Against Pimephales promelas and Tetrahymena pyriformisSimilarity Matrices Quantitative Structure-Activity Relationships for Anticonvulsant PhenylacetanilidesSymmetry Groups for the Rumer-Konopel'chenko-Shcherbak "Bisections" of the Genetic Code and ApplicationsStructure-Activity Relationships using Locally Linear Embedding Assisted bySupport Vector and Lazy Learning Regressors

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Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies
An important property that has been extensively studied in QSPR is the chromatographic retention
Support Vector Machines Prediction of the Mechanism of Toxic Action from Hydrophobicity and Experimental Toxicity Against Pimephales promelas and Tetrahymena pyriformis
The prediction of the mechanism of action (MOA) using structural descriptors has major applicati
Similarity Matrices Quantitative Structure-Activity Relationships for Anticonvulsant Phenylacetanilides
Molecular graph descriptors are used in developing structure-property models, in drug design, vi
Symmetry Groups for the Rumer-Konopel'chenko-Shcherbak "Bisections" of the Genetic Code and Applications
We derive, in a new way, the discrete symmetry groups for (i) the 4-base set {U, C, A, G}
Structure-Activity Relationships using Locally Linear Embedding Assisted bySupport Vector and Lazy Learning Regressors
Structure-activity relationships are characterized by large dimensions and conventional procedur
Structure of Radical Cationic Hydrocarbon C3H52+•
After recent studies on cationic clusters of hydrogen isotopes, we here present results for the
Structure of β-Artelinic Acid Clarified Using NMR Analysis, Molecular Modeling and Cyclic Voltammetry, and Comparison with α-Artelinic Acid and β-Arteether
A detailed analysis on the structure of β-artelinic acid has been performed using proton, c
Structure and Dipole Moment of Catechol in Hydroxylic Solvents
Various classes of flavonoids of great importance for medicine have a molecular structure contai
Support Vector Machines for Prediction of Mechanism of Toxic Action from Multivariate Classification of Phenols Based on MEDV Descriptors
Phenols are widely used in agriculture as biocides and disinfectants and in various industries.
Structure-Antifungal Activity Relationships of Some Organic Compounds with Varying Number of Hydroxyl Groups for their Inhibition of Colletotrichum gloeosporioides
Hydroxyl group(s) is (are) present in some compounds, which are antifungal as well as in some wh
Study of the Glass Transition Temperatures of Stereoregular PMMAs Using Different Force Fields
Poly(methyl methacrylate), PMMA, offers a particular regard to the study of the glass transition
Structure Prediction of Segments with Low Target-Template Similarity in Comparative Protein Modeling Using a Reduced Protein Model
Theoretical prediction of protein structures is important because the number of sequenced protei
syn-2,7-disilatetracyclo[6.2.1.13,602,7]dodec-2(7)-ene: Structural Influence of Incorporation of Disilene into Sesquinorbornene Framework: A DFT Study
The aim of this computational study was to investigate molecular and electronic structure of dis
Support Vector Regression Quantitative Structure-Activity Relationships (QSAR) for Benzodiazepine Receptor Ligands
Support vector machines were developed by Vapnik as an effective algorithm for determining an op
Sweet and Taste Modifying Proteins - Comparative Modeling and Docking Studies of Curculin, Mabinlin, Miraculin with the T1R2-T1R3 Receptor
Sweet and taste-modifying proteins and their response to the T1R2-T1R3 G-protein coupled sweet t
Structural Characteristics of the Nucleotides Pairing in RNA: Principal Component Analysis
RNA secondary structure motifs are important to the biological function of an RNA molecule. Clos
Structural and Spectroscopic Studies of Chlorophyll c3 using DFT and TD-DFT Methods
In the present paper we use quantum chemical methods to optimize the molecular structure of the
Structural Determinants of Flavones Interacting with the C-Terminal Nucleotide-Binding Domain as P-Glycoprotein Inhibitors
To determine the structural features of flavones required for the reversal of P-glycoprotein (P-
Structural And Energetic Changes of Si (100) Surface With Fluorine in Presence of Water – A Density Functional StudyWe report density functional electronic structure calculations to monitor the change in the surface
SELDI-TOF-MS Analysis of Transcriptional Activation Protein Binding to Response Elements Regulating Carcinogenesis EnzymesThe risk from chemical carcinogens and environmental toxins is dependent on the metabolic balance be

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