• 대한약학회:학술대회논문집
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• 대한약학회 2003년도 Proceedings of the Convention of the Pharmaceutical Society of Korea Vol.2-2
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• pp.185.2-185.2
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• 2003

The typical approach of virtual screening is to prepare a 3D database and dock each member to the receptor, and carry out a post-analysis to make a final selection of compounds to be tested. The biological test of these compounds leads to 'hit'. The size of the 3D database is rate-determining factor because the docking process is still time-consuming method. The number of compounds for biological testing is cost-determining factor because the materials used in the test are cost-consuming. The use of the representative subsets derived from the entire database help reduce runtime of docking procedure. (omitted)

• 한국해양공학회지
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• 제35권4호
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• pp.305-312
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• 2021

There is a gradual increase in the need for energy charging in marine environments because of energy limitations experienced by electric ships and marine robots. Buoys are considered potential energy charging systems, but there are several challenges, which include the need to maintain a fixed position and avoid hazards, dock with ships and robots in order to charge them, be robust to actions by birds, ships, and robots. To solve these problems, this study proposes a smart buoy robot that has multiple thrusters, multiple docking and charging parts, a bird spike, a radar reflector, a light, a camera, and an anchor, and its mechanism is developed. To verify the performance of the smart buoy robot, the position control under disturbance due to wave currents and functional tests such as docking, charging, lighting, and anchoring are performed. Experimental results show that the smart buoy robot can operate under disturbances and is functionally effective. Therefore, the smart buoy robot is suitable as an energy charging system and has potential in realistic applications.

• 대한화학회지
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• 제67권4호
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• pp.226-235
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• 2023

Chikungunya fever has a high morbidity rate in humans and is caused by chikungunya virus. There are no treatments available until now for this particular viral disease. The present study was carried out by selecting 19 flavonoids, which are available naturally in fruits, vegetables, tea, red wine and medicinal plants. The molecular docking of selected 19 flavonoids was carried out against the Chikungunya virus capsid protein using the Autodock4.2 software. Binding affinity analysis based on the Intermolecular interactions such as Hydrogen bonding and hydrophobic interactions and drug-likeness properties for all the 19 flavonoids have been carried out and it is found that the top four molecules are Chrysin, Fisetin, Naringenin and Biochanin A as they fit to the chikungunya protein and have binding energy of -8.09, -8.01, -7.6, and 7.3 kcal/mol respectively. This result opens up the possibility of applying these compounds in the inhibition of chikungunya viral protein.

• Bulletin of the Korean Chemical Society
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• 제28권10호
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• pp.1811-1814
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• 2007

• 한국생물물리학회:학술대회논문집
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• 한국생물물리학회 1996년도 정기총회 및 학술발표회
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• pp.32-32
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• 1996

Molecular docking studies were performed for a humanized HBV Pre-S2 antibody and its antigen adr. Antigen structure was taken from NMR experiment and antibody structure was determined by using homology technique. At first step, Grid search was performed for finding energetically favorable orientations antigen. (omitted)

• Bulletin of the Korean Chemical Society
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• 제24권10호
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• pp.1509-1511
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• 2003

• 대한안전경영과학회지
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• 제5권3호
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• pp.165-177
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• 2003

크로스도킹이란 창고나 물류센터에 하역된 물품이 저장됨이 없이 도착지별로 재분류되어서 직출하되는 물류 시스템이다. 크로스도킹은 물류비용의 큰 비중을 차지하는 보관비용을 감소시킬 수 있을 뿐만 아니라 고객의 요구에 빠른 대응을 할 수 있다는 장점을 지니고 있다. 크로스도킹이 성공적으로 수행되기 위해서는 창고나 물류센터의 입고에서부터 출고까지의 모든 작업들이 계획적이고 원활하게 수행되어져야만 한다. 본 연구에서는 임시보관 장소를 보유하지 않은 크로스도킹 시스템의 총 운영시간을 최소화하기 위한 입고 트럭과 출고 트럭의 일정계획 수립을 위한 수학적 모델을 개발하였다.

• 대한화학회지
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• 제57권1호
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• pp.99-103
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• 2013

The present communication deals with the Pharmacophore modeling, 3D QSAR and docking analysis on series of Pyrimidine derivatives as potential calcium channel blockers. The computational studies showed hydrogen bond donor, hydrogen bond acceptor, and hydrophobic group are important features for calcium channel blocking activity. These studies showed that Pyrimidine scaffold can be utilized for designing of novel calcium channels blockers for CVS disorders.

• 대한약학회:학술대회논문집
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• 대한약학회 2003년도 Proceedings of the Convention of the Pharmaceutical Society of Korea Vol.2-2
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• pp.175.2-175.2
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• 2003

Inhibition of the protein-modifying enzyme farnesyltransferase is considered as a major emerging strategy in cancer therapy because of the involvement of farnesylated proteins in oncogensis. We studied the structure-activity relationship of a novel class of CAAX-peptidomimetic farnesyltransferase inhibitors based on the benzophenone scaffold. FlexX docking of inhibitors confirmed reasonable fit of the molecule into the peptide binding site of farnesyltransferase. We also performed a virtual screening with LeadQuest chemical library databases to idenfity novel inhibitors of farnesyltransferase. (omitted)

• Bulletin of the Korean Chemical Society
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• 제33권3호
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• pp.869-880
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• 2012

Identification of the selective chemical features for Aurora-B inhibitors gained much attraction in drug discovery for the treatment of cancer. Hence to identify the Aurora-B critical features various techniques were utilized such as pharmacophore generation, virtual screening, homology modeling, molecular dynamics, and docking. Top ten hypotheses were generated for Aurora-B and Aurora-A. Among ten hypotheses, HypoB1 and HypoA1 were selected as a best hypothesis for Aurora-B and Aurora-A based on cluster analysis and ranking score, respectively. Test set result revealed that ring aromatic (RA) group in HypoB1 plays an essential role in differentiates Aurora-B from Aurora-A inhibitors. Hence, HypoB1 used as 3D query in virtual screening of databases and the hits were sorted out by applying drug-like properties and molecular docking. The molecular docking result revealed that 15 hits have shown strong hydrogen bond interactions with Ala157, Glu155, and Lys106. Hence, we proposed that HypoB1 might be a reasonable hypothesis to retrieve the structurally diverse and selective leads from various databases to inhibit Aurora-B.