• Proceedings of the Korean Society of Dyers and Finishers Conference
• /
• 2008.10a
• /
• pp.77-78
• /
• 2008

Affinity between alkyl substituted super hydrophobic dyes and polypropylene fiber has been analyzed by using the molecular descriptor as a method to predict chemical and physical characteristics of compounds. Hydrophobicity of synthesized dyes calculated by LogP which is one of molecular descriptors was increased continuously as the length of alkyl substituents increased.

• Journal of the Korean Chemical Society
• /
• v.37 no.1
• /
• pp.68-75
• /
• 1993

Various biological activities (enzyme inhibitory potency, lipoxygenase inhibition, tadpole narcosis, vapor toxicity and heat of vaporization) of molecules are correlated with molecular descriptors. The molecular descriptors used in this works are molecular connectivity index, Wiener distance index and ad hoc descriptor, which can encode information about branching, size, cyclization, unsaturation, hetero atom content and polarizability. It is found that calculated values from multiple regression equations are in a good agreement with experimental data on five biological activities of alcohol, ester and ketone compounds.

• Genomics & Informatics
• /
• v.11 no.4
• /
• pp.282-288
• /
• 2013

The molecular vibration-activity relationship in the receptor-ligand interaction of adenosine receptors was investigated by structure similarity, molecular vibration, and hierarchical clustering in a dataset of 46 ligands of adenosine receptors. The resulting dendrogram was compared with those of another kind of fingerprint or descriptor. The dendrogram result produced by corralled intensity of molecular vibrational frequency outperformed four other analyses in the current study of adenosine receptor agonism and antagonism. The tree that was produced by clustering analysis of molecular vibration patterns showed its potential for the functional classification of adenosine receptor ligands.

• Journal of Applied and Pure Mathematics
• /
• v.4 no.5_6
• /
• pp.249-262
• /
• 2022

Nowadays, it is an important task to find extremal values on any molecular descriptor with respect to different graph parameters. The Sombor index is a novel topological molecular descriptor introduced by Gutman in 2021. The research on determining extremal values for the Sombor index of a graph is very popular recently. In this paper, we present the maximum Sombor index of bicyclic graphs with given matching number. Furthermore, we identify the corresponding extremal bicyclic graphs.

• Journal of the Korean Chemical Society
• /
• v.36 no.4
• /
• pp.485-495
• /
• 1992

The viscosities of organic compounds (alcohols, acetates, alkanes, acids, substituted $NH_2$) in liquid states, gas states and the binary mixtures of n-alkane / 1-chloroalkane were calculated by molecular modeling techniques. The molecular descriptors of molecular modeling technique are Molecular connectivity indices, Wiener indices and ad hoc descriptors, which can encode the information of compound properties about the effect of size, branching, cyclization, unsaturation, heteroatom content, polarizability, and so on. The successful results among method have been Molecular connectivity indices, binary mixtures of n-alkane / 1-chloroalkane, Wiener indices for gas state and ad hoc descriptor for liquid states. Also we obtained the regression equations for viscosities using molecular modeling indices for gas, liquid states and binary mixtures of n-alkane / 1-chloroalkane. The calculated viscosity values for organic compounds are in good agreement with experimental results.

• The Journal of Korea Institute of Information, Electronics, and Communication Technology
• /
• v.16 no.6
• /
• pp.378-384
• /
• 2023

In this study, we aim to derive the descriptor vector conditions that can simultaneously achieve the efficiency and accuracy of artificial Neural Network Potentials (NNP). The material system selected is silicon, a highly applicable material in various industries. Atomic structure-dependent energy data for training artificial neural networks were generated through density functional theory calculations. Behler-Parrinello type atomic-centered symmetric functions were employed as descriptors, and various length vector NNPs were generated. These NNPs were applied to reproduce the structure and mechanical properties of silicon materials in molecular dynamics simulations. In our findings, the minimum vector length for achieving both learning and computational efficiency while maintaining property reproducibility is approximately 50. It was also observed that, for the same conditions, incorporating more angle-dependent symmetric functions into the descriptor vector, could enhance the accuracy of NNP. Our results can provide guidelines for optimizing the conditions of descriptor vectors to achieve both efficiency and accuracy of NNP, simultaneously.

• Proceedings of the Korean Society of Dyers and Finishers Conference
• /
• 2008.04a
• /
• pp.120-122
• /
• 2008

Relationship between hydrophobicity of dyes and affinity onto pure polypropylene fibers has been analyzed by using the molecular descriptor as a method to predict chemical and physical characteristics of compounds. Hydrophobicity of newly synthesized red dyes calculated by LogP which is one of molecular descriptors was increased continuously as the length of alkyl substituents increased. The dyeability onto polypropylene fibers was increased as LogP of the dyes increased and was very high when the hydrophobicity is over 6.

• Bulletin of the Korean Chemical Society
• /
• v.34 no.9
• /
• pp.2680-2684
• /
• 2013

Protein kinases (PKs) are an important source of drug targets, especially in oncology. With 500 or more kinases in the human genome and only few kinase inhibitors approved, kinase inhibitor discovery is becoming more and more valuable. Because the discovery of kinase inhibitors with an increased selectivity is an important therapeutic concept, many researchers have been trying to address this issue with various methodologies. Although many attempts to predict the activity and selectivity of kinase inhibitors have been made, the issue of selectivity has not yet been resolved. Here, we studied kinase selectivity by generating predictive models and analyzing their descriptors by using kinase-profiling data. The 5-fold cross-validation accuracies for the 51 models were between 72.4% and 93.7% and the ROC values for all the 51 models were over 0.7. The phylogenetic tree based on the descriptor distance is quite different from that generated on the basis of sequence alignment.

• Korean Journal of Computational Design and Engineering
• /
• v.14 no.6
• /
• pp.404-414
• /
• 2009

In the computational molecular analysis, 3D structural comparison for protein searching plays a very important role. As protein databases have been grown rapidly in size, exhaustive search methods cannot provide satisfactory performance. Because exhaustive search methods try to handle the structure of protein by using sphere set which is converted from atoms set, the similarity calculation about two sphere sets is very expensive. Instead, the filter-and-refine paradigm offers an efficient alternative to database search without compromising the accuracy of the answers. In recent, a very fast algorithm based on the inter-atomic distance has been suggested by Ballester and Richard. Since they adopted the moments of distribution with inter-atomic distance between atoms which are rotational invariant, they can eliminate the structure alignment and orientation fix process and perform the searching faster than previous methods. In this paper, we propose a new 3D shape descriptor. It has properties of the general shape distribution and useful property in screening the molecular database. We show some experimental results for the validity of our method.

• Bulletin of the Korean Chemical Society
• /
• v.25 no.12
• /
• pp.1874-1876
• /
• 2004

Quantitative structure activity relationship has been probed for spirosuccinimide-fused tetrahydropyrrolo[1,2-a]pyrazine-1,3-dione derivatives acting as aldose reductase inhibitors. While the spirosuccinimide compounds contain a chiral center, the aldose reductase inhibition assay was performed with racemic mixtures in the published work. As the physicochemical descriptors of the QSAR analysis must be evaluated for a definite molecular structure, we devise a new 'racemic' descriptor as the arithmetic mean of the (R)-enantiomer descriptor and the (S)-enantiomer descriptor. The resultant QSAR model derived from the racemic descriptors outperforms the original QSAR models, closely reproducing the observed activity of optically pure enantiomers as well as racemic mixtures.