• Title/Summary/Keyword: 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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    • v.41 no.4
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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.

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

  • 김선호;박경택;최성락;변성태;이영석
    • Proceedings of the Korean Institute of Navigation and Port Research Conference
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    • 1999.10a
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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
    • Proceedings of the Korean Society for Bioinformatics Conference
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    • 2004.11a
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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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Development of Probability-Based Assessment Index for Docking Process Assessment (무인잠수정의 도킹 과정 평가를 위한 확률 기반 평가지표 개발)

  • Chon, Seung-jae;Kim, Joon-young;Choi, Joong-lak;Jeong, Seong-hoon;Kim, Jong-hwa
    • Journal of Advanced Navigation Technology
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    • v.25 no.3
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    • pp.177-184
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    • 2021
  • This paper proposes an assessment method using probability-based index for safe and successful underwater docking of autonomous underwater vehicles(AUVs) to the docking stations(DSs). The proposed method assesses the probability of docking according to the degree to which the state of the AUV is consistent with the state criteria for docking. The assessment is performed within a specific area considering the kinematic constraints and docking plans of the AUV. The assessment process is defining probability density function, calculating probabilities for reaching the docking station according to the difference to position and heading criteria, and computing the probability-based index in real-time. We verify the validity of the proposed method through analyzing the data acquired on operation test.

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

  • Woo, Joohyun;Kim, Nakwan
    • Journal of Ocean Engineering and Technology
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    • v.30 no.3
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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.

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

  • Lee, In-Chul;Lee, Myeong-Ho;Kim, Nae-Heon
    • IE interfaces
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    • v.19 no.1
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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.

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

  • Na, Doo-Young;Noh, Su-Hee;Moon, Hyung-Pil;Jung, Jin-Woo;Kim, Yong-Tae
    • Journal of the Korean Institute of Intelligent Systems
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    • v.19 no.4
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    • pp.470-477
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    • 2009
  • Modular reconfigurable robots with physical docking capability easily adapt to a new environment and many studies are necessary for the modular robots. In this paper, we propose a vision-based fuzzy autonomous docking controller for the modular docking robots. A modular docking robot platform which performs real-time image processing is designed and color-based object recognition method is implemented on the embedded system. The docking robot can navigate to a subgoal near a target robot while avoiding obstacles. Both a fuzzy obstacle avoidance controller and a fuzzy navigation controller for subgoal tracking are designed. We propose an autonomous docking controller using the fuzzy obstacle avoidance and navigation controllers, absolute distance information and direction informations of robots from PSD sensors and a compass sensor. We verify the proposed docking control method by docking experiments of the developed modular robots in the various environments with different distances and directions between robots.

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

  • Lee, Jaeho
    • The Journal of Korean Institute of Communications and Information Sciences
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    • v.42 no.3
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    • pp.585-594
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    • 2017
  • Wireless Docking system can provide enhanced convenience to user experience of handheld device such as smart phone by using previously deployed peripheral devises such as monitor and keyboard. In this environment, user can easily use the handheld device with variable peripheral devices at any docking system place. This system would be composed of peripherals except host computing device contrarily to previous desktop and laptop environment. For this system, Wi-Fi Alliance has been developing standard technology based on Wi-Fi Direct(Wi-Fi Peer-to-Peer Technical Specifications v1.2, 2010) technology. However, this system can make a problem which may lead to complex connectivity on handheld device due to non-compatible communication interface. To address given problem, we designed a new method of Bluetooth tunneling technology via previous Wi-Fi Direct communication, and evaluated it with experiment results.

Unbound Protein-Protein Docking Using Conformational Space Annealing

  • Lee, Kyoung-Rim;Joo, Kee-Hyoung;Lee, Joo-Young
    • Proceedings of the Korean Society for Bioinformatics Conference
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    • 2005.09a
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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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    • v.28 no.2
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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.