• Title/Summary/Keyword: In Silico

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The Performance Evaluation and Comparison of Softwares for Haplotype Reconstruction (Haplotype Reconstruction 소프트웨어의 성능 평가 및 비교)

  • 김상준;나경락;여상수;김성권
    • Proceedings of the Korean Information Science Society Conference
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    • 2004.04b
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    • pp.313-315
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    • 2004
  • SNP(Single Nucleotide Polymorphism)은 생물학적 다양성에 관한 연관성 연구(Association Study)에서 이용되어지고 있다. haplotype을 구하기 위해 genotype data를 Haplotype Reconstruction을 하여 한 가닥씩 분리를 한다. Haplotype Reconstruction의 방법은 생물학적 접근법(molecular method)과, 계산적 접근방법(in-silico method)으로 연구되고 있다 계산적 접근법은 생물학적 접근법에 비해 적은 비용과 시간이 소요되는 장점을 지니지만, phase problem으로 인하여 생물학적 접근법에 비해 정확도가 낮다는 단점을 갖는다. 이런 문제를 해결하기 위한 설러 알고리즘들과 프로그램들이 연구 및 개발되고 있다. 본 논문에서는 현재 개발된 프로그램들에 대해서 다양한 테스트를 통한 각 프로그램의 성능 비교를 하였고, 특성과 문제점을 파악하였다.

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Design of Novel JNK3 Inhibitors Based on 3D-QSAR In Silico Model

  • Madhavan, Thirumurthy
    • Journal of Integrative Natural Science
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    • v.5 no.1
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    • pp.6-12
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    • 2012
  • c-Jun N-terminal kinase-3 (JNK-3) has been identified as a promising target for neuronal apoptosis and has the effective therapeutic for neurodegenerative diseases such as Parkinson's disease, Alzheimer's disease, and other CNS disorders. Herein, we report the essential structural and chemical parameters for JNK-3 inhibitors utilizing comparative molecular field similarity indices analysis (CoMSIA) using the derivatives of 3,5-disubstituted quinolines. The best predictions were obtained CoMSIA model (q2=0.834, r2=0.987) and the statistical parameters from the generated 3D-QSAR models were indicated that the data are well fitted and have high predictive ability. The resulting contour map from 3D-QSAR models might be helpful to design novel and more potent JNK3 derivatives.

In silico Design of Discontinuous Peptides Representative of B and T-cell Epitopes from HER2-ECD as Potential Novel Cancer Peptide Vaccines

  • Manijeh, Mahdavi;Mehrnaz, Keyhanfar;Violaine, Moreau;Hassan, Mohabatkar;Abbas, Jafarian;Mohammad, Rabbani
    • Asian Pacific Journal of Cancer Prevention
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    • v.14 no.10
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    • pp.5973-5981
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    • 2013
  • At present, the most common cause of cancer-related death in women is breast cancer. In a large proportion of breast cancers, there is the overexpression of human epidermal growth factor receptor 2 (HER2). This receptor is a 185 KDa growth factor glycoprotein, also known as the first tumor-associated antigen for different types of breast cancers. Moreover, HER2 is an appropriate cell-surface specific antigen for passive immunotherapy, which relies on the repeated application of monoclonal antibodies that are transferred to the patient. However, vaccination is preferable because it would stimulate a patient's own immune system to actively respond to a disease. In the current study, several bioinformatics tools were used for designing synthetic peptide vaccines. PEPOP was used to predict peptides from HER2 ECD subdomain III in the form of discontinuous-continuous B-cell epitopes. Then, T-cell epitope prediction web servers MHCPred, SYFPEITHI, HLA peptide motif search, Propred, and SVMHC were used to identify class-I and II MHC peptides. In this way, PEPOP selected 12 discontinuous peptides from the 3D structure of the HER2 ECD subdomain III. Furthermore, T-cell epitope prediction analyses identified four peptides containing the segments 77 (384-391) and 99 (495-503) for both B and T-cell epitopes. This work is the only study to our knowledge focusing on design of in silico potential novel cancer peptide vaccines of the HER2 ECD subdomain III that contain epitopes for both B and T-cells. These findings based on bioinformatics analyses may be used in vaccine design and cancer therapy; saving time and minimizing the number of tests needed to select the best possible epitopes.

Genome Survey and Microsatellite Marker Selection of Tegillarca granosa (꼬막(Tegillarca granosa)의 유전적 다양성 분석을 위한 드래프트 게놈분석과 마이크로새틀라이트 마커 발굴)

  • Kim, Jinmu;Lee, Seung Jae;Jo, Euna;Choi, Eunkyung;Kim, Hyeon Jin;Lee, Jung Sick;Park, Hyun
    • Journal of Marine Life Science
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    • v.6 no.1
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    • pp.38-46
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    • 2021
  • The blood clam, Tegillarca granosa, is economically important in marine bivalve and is used in fisheries industry among western Pacific Ocean Coasts especially in Korea, China, and Japan. The number of chromosomes in the blood clam is known as 2n=38, but the genome size and genetic information of the genome are not still clear. In order to predict the genomic size of the T. granosa, the in-silico analysis analysed the genomic size using short DNA sequence information obtained using the NGS Illumina HiSeq platform. As a result, the genomic size of T. granosa was estimated to be 770.61 Mb. Subsequently, a draft genome assembly was performed through the MaSuRCA assembler, and a simple sequence repeat (SSR) analysis was done by using the QDD pipeline. 43,944 SSRs were detected from the genome of T. granosa and 69.51% di-nucleotide, 16.68% trinucleotide, 12.96% tetra-nucleotide, 0.82% penta-nucleotide, and 0.03% hexa-nucleotide were consisted. 100 primer sets that could be used for genetic diversity studies were selected. In the future, this study will help identify the genetic diversity of T. granosa and population genetic studies, and further identify the classification of origin between homogenous groups.

Development of Haplotype Reconstruction System Using Public Resources (공개용 리소스를 활용한 Haplotype 재조합 시스템 개발)

  • Kim, Ki-Bong
    • Journal of the Korea Academia-Industrial cooperation Society
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    • v.11 no.2
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    • pp.720-726
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    • 2010
  • Haplotype-based research has become increasingly important in the field of personalized medicine since the haplotype reflects a set of SNPs (Single Nucleotide Polymorphisms) that are genetically associated and inherited together. Currently, the most widely used application softwares available for haplotype reconstruction, based on in silico method, include PL-EM, Haplotyper, PHASE and HAP. PL-EM, Haplotyper and PHASE are command-line application running on LINUX or Unix system and HAP is a web-based client-server application. This paper deals with an integrated haplotype reconstruction system that have been developed with PL-EM and Haplotyper selected from the accuracy test with experimentally verified data on public application softwares. This integrated system is a kind of client-sever one with user friendly web interface and can provide end-users with a high quality of haplotype analysis. SNPs genotype data with a length of 5 derived from 5 people and SNPs genotype data with a length of 13 derived from 15 people were used to test the analysis results of Haplotyper and PL-EM respectively. As a result, this system has been confirmed to provide the systematic and easy-to-understand analysis results that consist of two main parts, i.e. individual haplotype information and haplotype pool information. In this respect, the integration system will be utilized as a useful tool for the discovery of disease related genes and the development of personalized drugs through facilitating the reconstruction of haplotype maps.

대홍활석광상 주위의 편마암류의 지화학적 특징과 공존광물의 화학적 평형

  • 이상헌;최기주
    • The Journal of the Petrological Society of Korea
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    • v.3 no.2
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    • pp.138-155
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    • 1994
  • Granitic gneiss containing biotite banded gneiss relict around the Daeheung talc deposit are widely distributed which were formed by regional metamorphism of both epidote-amphibolite and iater greenschist facies and granitization. They were derived from same silico-aluminous rocks of sedimentary origin. The mineral assemblages, which are common in the biotite banded gneiss, formed during regional metamorphisms, are survived in the granitic gneiss. The mineral assemblages of the latter greenschist facies may be formed retrogressively from the first epidote-amphibolite facies. The chemical compositions of biotite, muscovite, and chlorite, the important constituents of the gneisses, were controlled by the bulk composition, the chemical composition of the original mineral, and environment of the regional metamorphisms and granitization. The chemical equilibrium between coexisting'minerals, especially biotite and muscovite, is relatively well established, which was controlled mainly by tschermakitic and phengitic substitutions. Cholrite was formed mainly from either biotite or muscovite by retrogressive alteration or granitization, and have nearly similar chemical compositions regardless of the occurrences. The orientation trend of the foliation, joint and quartz vein developed in the gneisses was analyzed by equal area projection which the latter two show nearly identical trend in the strike and dip. This may suggest that the hydrothermal solution was introduced along joint during wet granitization.

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In Silico Analysis of Gene Function and Transcriptional Regulators Associated with Endoplasmic Recticulum (ER) Stress (Endoplasmic recticulum stress와 관련된 유전자기능과 전사조절인자의 In silico 분석)

  • Kim, Tae-Min;Yeo, Ji-Young;Park, Chan-Sun;Rhee, Moon-Soo;Jung, Myeong-Ho
    • Journal of Life Science
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    • v.19 no.8
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    • pp.1159-1163
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    • 2009
  • It has been postulated that endoplasmic (ER) stress is involved in the development of several diseases. However, the detailed molecular mechanisms have not been fully understood. Therefore, we characterized a genetic network of genes induced by ER stress using cDNA microarray and gene set expression coherence analysis (GSECA), and identified gene function as well as several transcription regulators associated with ER stress. We analyzed time-dependent gene expression profiles in thapsigargin-treated Sk-Hep1 using an oligonucleotide expression chip, and then selected functional gene sets with significantly high expression coherence which was processed into functional clusters according to the expression similarities. The functions related to sugar binding, lysosome, ribosomal protein, ER lumen, and ER to golgi transport increased, whereas the functions with mRNA processing, DNA replication, DNA repair, cell cycle, electron transport chain and helicase activity decreased. Furthermore, functional clusters were investigated for the enrichment of regulatory motifs using GSECA, and several transcriptional regulators associated with regulation of ER-induced gene expression were found.

Robust DNA Watermarking based on Coding DNA Sequence (부호 영역 DNA 시퀀스 기반 강인한 DNA 워터마킹)

  • Lee, Suk-Hwan;Kwon, Seong-Geun;Kwon, Ki-Ryong
    • Journal of the Institute of Electronics Engineers of Korea CI
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    • v.49 no.2
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    • pp.123-133
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    • 2012
  • This paper discuss about DNA watermarking using coding DNA sequence (CDS) for the authentication, the privacy protection, or the prevention of illegal copy and mutation of DNA sequence and propose a DNA watermarking scheme with the mutation robustness and the animo acid preservation. The proposed scheme selects a number of codons at the regular singularity in coding regions for the embedding target and embeds the watermark for watermarked codons and original codons to be transcribed to the same amino acids. DNA base sequence is the string of 4 characters, {A,G,C,T} ({A,G,C,U} in RNA). We design the codon coding table suitable to watermarking signal processing and transform the codon sequence to integer numerical sequence by this table and re-transform this sequence to floating numerical sequence of circular angle. A codon consists of a consecutive of three bases and 64 codons are transcribed to one from 20 amino acids. We substitute the angle of selected codon to one among the angle range with the same animo acid, which is determined by the watermark bit and the angle difference of adjacent codons. From in silico experiment by using HEXA and ANG sequences, we verified that the proposed scheme is more robust to silent and missense mutations than the conventional scheme and preserve the amino acids of the watermarked codons.

Predicting fetal toxicity of drugs through attention algorithm (Attention 알고리즘 기반 약물의 태아 독성 예측 연구)

  • Jeong, Myeong-hyeon;Yoo, Sun-yong
    • Proceedings of the Korean Institute of Information and Commucation Sciences Conference
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    • 2022.05a
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    • pp.273-275
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    • 2022
  • The use of drugs by pregnant women poses a potential risk to the fetus. Therefore, it is essential to classify drugs that pregnant women should prohibit. However, the fetal toxicity of most drugs has not been identified. This takes a lot of time and cost. In silico approaches, such as virtual screening, can identify compounds that may present a high risk to the fetus for a wide range of compounds at the low cost and time. We collected class information of each drug from the hazard classification lists for prescribing drugs in pregnancy by the government of Korea and Australia. Using the structural and chemical features of each drug, various machine learning models were constructed to predict fetal toxicity of drugs. For all models, the quantitative performance evaluation was performed. Based on the attention algorithm, important molecular substructures of compounds were identified in the process of predicting the fetal toxicity of the drug by the proposed model. From the results, we confirmed that drugs with a high risk of fetal toxicity can be predicted for a wide range of compounds by machine learning. This study can be used as a pre-screening tool for fetal toxicity predictions, as it provides key molecular substructures associated with the fetal toxicity of compounds.

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