• 제목/요약/키워드: Docking Method

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Using reverse docking to identify potential targets for ginsenosides

  • Park, Kichul;Cho, Art E.
    • Journal of Ginseng Research
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    • 제41권4호
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    • pp.534-539
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    • 2017
  • Background: Ginsenosides are the main ingredients of ginseng, which, in traditional Eastern medicine, has been claimed to have therapeutic values for many diseases. In order to verify the effects of ginseng that have been empirically observed, we utilized the reverse docking method to screen for target proteins that are linked to specific diseases. Methods: We constructed a target protein database including 1,078 proteins associated with various kinds of diseases, based on the Potential Drug Target Database, with an added list of kinase proteins. We screened 26 kinds of ginsenosides of this target protein database using docking. Results: We found four potential target proteins for ginsenosides, based on docking scores. Implications of these "hit" targets are discussed. From this screening, we also found four targets linked to possible side effects and toxicities, based on docking scores. Conclusion: Our method and results can be helpful for finding new targets and developing new drugs from natural products.

LSB를 이용한 Docking System 개발 (Development of docking system using laste slit beam)

  • 김선호;박경택;최성락;변성태;이영석
    • 한국항해항만학회:학술대회논문집
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    • 한국항해항만학회 1999년도 추계학술대회논문집
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    • pp.309-314
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    • 1999
  • The major movement block of the containers is range between apron and designation points on yard in container terminal. The yard tractor operated by human takes charge of it's movement in conventional container terminal. In unmanned container terminal, UCT(unmanned container transporter) has charge of the yard tractor's role and the navigation path is ordered from upper level control system. The unmanned container terminal facilities must have docking system that guided landing line to have high speed travelling and precision positioning in unmanned container terminal. The general method for docking uses the vision system with CCD camera, infra red, and laser. This paper describes the investigation for the developed docking method in view point of merit and demerit and introduces 속 result of developing the docking system with LSB(laser slit beam).

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Use of Conformational Space Annealing in Molecular Docking

  • Lee, Kyoung-Rim;Czaplewski, Cezary;Kim, Seung-Yeon;Lee, Joo-Young
    • 한국생물정보학회:학술대회논문집
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    • 한국생물정보시스템생물학회 2004년도 The 3rd Annual Conference for The Korean Society for Bioinformatics Association of Asian Societies for Bioinformatics 2004 Symposium
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    • pp.221-233
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    • 2004
  • Molecular docking falls into the general category of global optimization problems since its main purpose is to find the most stable complex consisting of a receptor and its ligand. Conformational space annealing (CSA), a powerful global optimization method, is incorporated with the Tinker molecular modeling package to perform molecular docking simulations of six receptor-ligand complexes (3PTB, 1ULB, 2CPP, 1STP, 3CPA and 1PPH) from the Protein Data Bank. In parallel, Monte Carlo with minimization (MCM) method is also incorporated into the Tinker package for comparison. The energy function, consisting of electrostatic interactions, van der Waals interactions and torsional energy terms, is calculated using the AMBER94 all-atom empirical force field. Rigid docking simulations for all six complexes and flexible docking simulations for three complexes (1STP, 3CPA and 1PPH) are carried out using the CSA and the MCM methods. The simulation results show that the docking procedures using the CSA method generally find the most stable complexes as well as the native -like complexes more efficiently and accurately than those using the MCM, demonstrating that CSA is a promising search method for molecular docking problems.

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무인잠수정의 도킹 과정 평가를 위한 확률 기반 평가지표 개발 (Development of Probability-Based Assessment Index for Docking Process Assessment)

  • 천승재;김준영;최중락;정성훈;김종화
    • 한국항행학회논문지
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    • 제25권3호
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    • pp.177-184
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    • 2021
  • 본 논문은 무인잠수정을 도킹스테이션에 성공적으로 안전하게 도킹시키기 위해 확률 기반 평가지표를 설계하여 수중 도킹 과정을 평가하는 방법을 제안한다. 제안하는 방법은 무인잠수정 상태와 수중 도킹을 위한 상태 기준의 일치 정도에 따른 도킹 성공 가능성을 확률로써 평가하는 방법이다. 평가는 무인잠수정의 기구학적 구속조건과 도킹 계획을 고려해 정의된 영역 내부에서 수행한다. 평가 과정은 확률밀도함수의 정의, 위치와 방향각 기준과의 차이에 따른 도킹스테이션 도달확률 계산, 확률지표의 산출 순서이며, 이를 통해 실시간으로 수중 도킹 과정을 평가한다. 수조실험을 통해 획득한 무인잠수정 데이터를 분석하여 제안하는 평가지표의 유효성을 검토하였다.

무인선의 도킹을 위한 유도법칙 설계 (Design of Guidance Law for Docking of Unmanned Surface Vehicle)

  • 우주현;김낙완
    • 한국해양공학회지
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    • 제30권3호
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    • pp.208-213
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    • 2016
  • This paper proposes a potential field-based guidance law for docking a USV (unmanned surface vehicle). In most cases, a USV without side thrusters is an under-actuated system. Thus, there are undockable regions near docking stations where a USV cannot dock to a docking station without causing a collision or backward motion. This paper suggest a guidance law that prevents a USV from enter such a region by decreasing the lateral error to the docking station at the initial stage of the docking process. A Monte-carlo simulation was performed to validate the performance of the proposed method. The proposed method was compared to conventional guidance laws such as pure pursuit guidance and pure/lead pursuit guidance. As a result, the collision angle and lateral distance error of proposed method tended to have lower values compared to conventional methods.

기존 물류 네트워크 기반에서 크로스 - 도킹 거점선정에 관한 연구 (A Study on Selection of Cross-Docking Center based on Existing Logistics Network)

  • 이인철;이명호;김내헌
    • 산업공학
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    • 제19권1호
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    • pp.26-33
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    • 2006
  • Many Firms consider the application of a cross-docking system to reduce inventory and lead-time. However, most studies mainly concentrate on the design of a cross-docking system. This study presents the method that selects the cross-docking center under the existing logistics network. Describing the operation environment to apply the cross-docking system, the selection criteria of the cross-docking center, and the main constraints of transportation planning under the environment of multi-level logistics network, we define the selection problem of the cross-docking center applied to a logistics field. We also define the simulation model that can analyze variously the cross-docking volume and develop the selection methodology of the cross-docking center. The simulation model presents the algorithm and influence factors of the cross-docking system, the decision criteria of the system, policy parameter, and input data. In addition, this study analyzes the effect of increasing the number of simultaneous receiving and shipping docks, and the efficiency of the overnight transportation and cross-docking by evaluating each scenario after simulating the scenarios with the practical data of the logistics field.

모듈형 로봇의 자가 결합을 위한 퍼지 주행 제어 및 장애물 회피 제어 (Fuzzy Navigation and Obstacle Avoidance Control for Docking of Modular Robots)

  • 나두영;노수희;문형필;정진우;김용태
    • 한국지능시스템학회논문지
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    • 제19권4호
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    • pp.470-477
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    • 2009
  • 자기 자신의 형태를 변형하거나 물리적인 결합으로 재구성하여 새로운 환경에 적응하는 모듈형 자가 결합 로봇은 많은 연구가 필요한 분야이다. 본 논문에서는 물리적으로 결합 가능한 모듈형 로봇을 위한 영상기반의 자가 결합 제어기를 제안한다. 먼저 실시간 영상처리가 가능한 모듈형 로봇 플랫폼을 설계하고, 컬러기반 물체 인식 방법을 구현하였다. 모듈형 로봇은 자가 결합을 위해 결합될 로봇 근처의 부목표점까지 장애물들을 회피하면서 주행해 가야 한다. 본 논문에서는 부 목표점의 추적을 위하여 영상처리를 통해 얻은 거리와 방향각 정보들을 사용한 퍼지 주행 제어기와 장애물 회피를 위한 퍼지 제어기를 제안하고, 제안된 퍼지 제어기들과 로봇의 절대 거리 및 방향각 정보를 사용하여 모듈형 로봇을 위한 자가 결합제어기를 구현하였다. 실제 제작된 두 대의 모듈형 로봇을 사용하여 다양한 환경에서 로봇간 거리와 방향각이 다른 상황에서 실험을 수행하여 제안된 자가 결합 제어 방법의 성능을 검증하였다.

Wi-Fi Direct 기반 무선 Docking 시스템을 위한 Bluetooth Tunneling 연구 (Bluetooth Tunneling Method for Wireless Docking System Based on Wi-Fi Direct)

  • 이재호
    • 한국통신학회논문지
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    • 제42권3호
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    • pp.585-594
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    • 2017
  • 무선 Docking 시스템은 기존에 설치된 모니터, 키보드 등의 별도 환경을 통하여 스마트폰 등의 이동형 컴퓨팅 장치 사용에 편의성을 제공하는 환경으로써, 사용자는 Docking 시스템이 구축된 어느 환경에서라도 자신의 이동형 컴퓨팅 장치를 다양한 주변 장치들을 활용하여 편리하게 사용할 수 있다. Docking 시스템은, 컴퓨팅 장치를 중심으로 구축된 기존 데스크탑 및 Laptop 환경과 달리, 컴퓨팅 장치를 제외한 주변 장치들로 구성되어 있다. Wi-Fi Alliance에서는 이러한 환경을 제공하기 위하여 Wi-Fi Docking 표준화를 최근 진행 중이며, 기존에 발표된 Wi-Fi Direct 표준 기술(Wi-Fi Peer-to-Peer Technical Specifications v1.2, 2010)을 활용하고 있다. 하지만, Docking 시스템에서 Bluetooth 장치를 사용할 경우 인터페이스 상이로 인하여 복잡한 Connectivity가 발생될 수 있다. 본 고에서는 이러한 문제를 해결하기 위하여 Wi-Fi Direct 환경에서 Bluetooth 장치 연결을 Tunneling 할 수 있는 기술을 설계하고 실험을 통하여 분석하였다.

Unbound Protein-Protein Docking Using Conformational Space Annealing

  • Lee, Kyoung-Rim;Joo, Kee-Hyoung;Lee, Joo-Young
    • 한국생물정보학회:학술대회논문집
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    • 한국생물정보시스템생물학회 2005년도 BIOINFO 2005
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    • pp.294-299
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    • 2005
  • We have studied unbound docking for 12 protein-protein complexes using conformational space annealing (CSA) combined along with statistical pair potentials. The CSA, a powerful global optimization tool, is used to search the conformational space represented by a translational vector and three Euler amgles between two proteins. The energy function consists of three statistical pair-wise energy terms; one from the distance-scaled finite ideal-gas reference state (DFIRE) approach by Zhou and the other two derived from residue-residue contacts. The residue-residue contact terms describe both attractive and repulsive interactions between two residues in contact. The performance of the CSA docking is compared with that of ZDOCK, a well-established protein-protein docking method. The results show that the application of CSA to the protein-protein docking is quite successful, indicating that the CSA combined with a good scoring function is a promising method for the study of protein-protein interaction.

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A Simple and Efficient Docking Method to the Cyclin-Dependent Kinase 2

  • Park, Kwang-Su;Kim, Jin-Young;Chong, You-Hoon;Choo, Hyun-Ah
    • Bulletin of the Korean Chemical Society
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    • 제28권2호
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    • pp.211-219
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    • 2007
  • The subtle but significant differences and thereby the lack of consensus in active site structures among the crystal structures of cyclin-dependent kinase 2 (CDK2) has hampered structure-based drug design. In this study, we devised a simple but effective ‘mutation, pharmacophore-guided docking, followed by mutation' strategy to generate an “average” CDK2 structure, which was used for ligand docking study to successfully reproduce 30 out of 32 X-ray ligand positions within 2.0 A of heavy atom RMSD. This novel docking method was applied for structure-based 3D QSAR with CoMSIA study of a series of structurally related ligands, which showed a good discrimination between CDK2 binders and nonbinders.