• Title/Summary/Keyword: Docking algorithm

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PARP-1 억제제의 Docking 및 QSAR 연구 (Docking and QSAR studies of PARP-1 Inhibitors)

  • Kim, Hye-Jung;Cho, Seung-Joo
    • 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.210-218
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    • 2004
  • Poly(ADP-ribose)polymerase-1 (PARP-1) is a nuclear enzyme involved in various physical functions related to genomic repair, and PARP inhibitors have therapeutic application in a variety of neurological diseases. Docking and the QSAR (quantitative structure-activity relationships) studies for 52 PARP-1 inhibitors were conducted using FlexX algorithm, comparative molecular field analysis (CoMFA), and hologram quantitative structure-activity relationship analysis (HQSAR). The resultant FlexX model showed a reasonable correlation (r$^{2}$ = 0.701) between predicted activity and observed activity. Partial least squares analysis produced statistically significant models with q$^{2}$ values of 0.795 (SDEP=0.690, r$^{2}$=0.940, s=0.367) and 0.796 (SDEP=0.678, r$^{2}$ = 0.919, s=0.427) for CoMFA and HQSAR, respectively. The models for the entire inhibitor set were validated by prediction test and scrambling in both QSAR methods. In this work, combination of docking, CoMFA with 3D descriptors and HQSAR based on molecular fragments provided an improved understanding in the interaction between the inhibitors and the PARP. This can be utilized for virtual screening to design novel PARP-1 inhibitors.

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Efficiency of Lamarckian Genetic Algorithm in Molecular Docking of Phenylaminopyrimidine (PAP) Derivatives: A Retrospect Study

  • Ratilla, Eva Marie A.;Juan, Amor A. San
    • 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.203-209
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    • 2004
  • Molecular docking using Lamarckian genetic algorithm of AutoDock 3.0 (AD3) was employed to understand in retrospect the selectivity of phenylaminopyrimidine (PAP) derivatives against the kinase domain c-Abl, implicated in chronic myelogenous leukemia (CML). The energetics of protein-ligand complex was scored using AD3 to identify active drug conformations while Ligplot and ligand protein contact (LPC) programs were used to probe schematic molecular recognition of the bound inhibitor to the protein. Results signify correlation between model and crystal structures of STI-571 compound or Imatinib (IM), a PAP derivative and now clinically proven for its efficacy in CML. A prospect active form Abl inhibitor scaffold from matlystatin class of compounds will be published elsewhere.

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체인형 모둘러 로봇의 설계 (Design of a Chain-Type Modular Robot)

  • 이보희;이상경;공정식
    • 한국지능시스템학회논문지
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    • 제19권5호
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    • pp.674-682
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    • 2009
  • 모듈러 로봇은 기존 이동용 로봇이 가지는 공간 이동의 제한성을 극복하기 위해 개발된 로봇이다. 특히 체인형 로봇은 서로 직렬로 결합이 되어 있어 형체 표현방법이 간단하고 결합방법이 실제로 구현하기가 쉽다. 하지만 모듈러 로봇 관련 연구는 결합을 이용한 움직임 구현에 초접을 두어 독립적인 셀의 움직임은 이루어지지 않으며 모든 면에서 결합하지 못하고 한쪽 방향으로만 결합할 수 있는 등의 문제를 가지고 있다. 따라서 본 논문에서는 이러한 문제를 해결하기 위해서 신속하고 독립적인 이동을 위한 바퀴구조의 모률을 기구에 실장 시켜 스스로의 자율성을 갖게 하였다. 또한 독특한 고정 기어 구조를 적용해 1개의 고정 모터로 2개의 모률을 결합할 수 있게 기구를 설계하여 기구의 효율성을 추구하였다. 이를 위해 본 논문에서는 기구 구조를 제안하고 이를 통작하기 위한 제어 회로에 대한 내용을 다루었으며, 모률간의 결합을 위한 고정 알고리즘과 통신 구조를 설계하였다. 아울러 제작된 프로타입은 실제의 응용예제를 통해 구조의 유용성을 검증하였다.

MRAC 기법을 이용한 무인 컨테이너 운송차량의 조향 제어 (Steering Control of Unmaned Container Transporter Using MRAC)

  • 이영진;허남;최재영;이권순;이만형
    • 한국항만학회지
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    • 제14권3호
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    • pp.291-301
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    • 2000
  • T his paper presents the lateral and longitudinal control algorithm for the driving of a 4WS AGV(Automated Guided Vehicle). The control law to the lateral and longitudinal control of the AGV includes adaptive agin tuning ability, that is the controller gain of the gravity compensated PD controller can be changed on a real-time. The gain tuning law is derived from the Lyapunov direct method using the output error of the reference model and the actual model, And to show the performance of the presented lateral and longitudinal control algorithm, we simulate toe nonlinear AGV equations of the motion by deriving the Newton-Euler Method, The read path is from quay yard area to docking position in loading yard area. The quay yard area is where the quay crane loads the container to the AGV and the docking position is where the container is transferred to the gantry crane. The road types are constructed in a straight line and J-turn. When driving the straight line, the driving velocity is 6㎧ and the J-turn is 3㎧.

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Design and Verification of Spacecraft Pose Estimation Algorithm using Deep Learning

  • Shinhye Moon;Sang-Young Park;Seunggwon Jeon;Dae-Eun Kang
    • Journal of Astronomy and Space Sciences
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    • 제41권2호
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    • pp.61-78
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    • 2024
  • This study developed a real-time spacecraft pose estimation algorithm that combined a deep learning model and the least-squares method. Pose estimation in space is crucial for automatic rendezvous docking and inter-spacecraft communication. Owing to the difficulty in training deep learning models in space, we showed that actual experimental results could be predicted through software simulations on the ground. We integrated deep learning with nonlinear least squares (NLS) to predict the pose from a single spacecraft image in real time. We constructed a virtual environment capable of mass-producing synthetic images to train a deep learning model. This study proposed a method for training a deep learning model using pure synthetic images. Further, a visual-based real-time estimation system suitable for use in a flight testbed was constructed. Consequently, it was verified that the hardware experimental results could be predicted from software simulations with the same environment and relative distance. This study showed that a deep learning model trained using only synthetic images can be sufficiently applied to real images. Thus, this study proposed a real-time pose estimation software for automatic docking and demonstrated that the method constructed with only synthetic data was applicable in space.

스웜봇의 제작 및 시스템 제어 (Swarm-bot Manufacture and System Control)

  • 정수연;이승원;박재선;김동환
    • 제어로봇시스템학회논문지
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    • 제13권2호
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    • pp.163-172
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    • 2007
  • A swarm-bot docking with two independent robots aiming at overcoming obstacles or climbing up/down stairs is introduced how it can be manufactured and controlled. Utilizing the fast mobility of the vehicle robot and cooperating between robots expands the applications of the robot. An algorithm for identifying the partner robot and its generic mechanism enabling the docking of two robots are addressed. The designed swarm-bot has advantages in terms of overcoming obstacle or stair climbing which is not easily implemented by a single robot, increasing the adaptability to the environment.

방향 측정 RFID를 이용한 로봇 이동 시스템 (RFID Based Mobile Robot Docking Using Estimated DOA)

  • 김명식;김광수
    • 한국통신학회논문지
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    • 제37C권9호
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    • pp.802-810
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    • 2012
  • 본 논문은 RFID를 이용한 이동 로봇의 목표물 탐지 및 이동 시스템에 대해 소개한다. RFID는 전파를 이용하여 원거리에서 비접촉식으로 정보를 전달하는 것이 가능한 인식 시스템으로 RFID를 통해 로봇은 비전 등 다른 시스템의 도움 없이 간단하게 주변 물체를 인식하는 것이 가능하다. 하지만 실제 작업을 하기 위해서는 인식한 물체로 이동해야 하지만 현재의 RFID 시스템은 위치 정보를 제공하지 않는 문제가 있다. 본 논문에서는 전파의 도래 방향을 이용한 로봇 이동 시스템을 제안한다. 제안한 시스템은 두 축 안테나를 이용, 목표물에 부착된 RFID 태그로부터의 수신된 전파의 크기 차이를 이용하여 도래 방향을 측정한다. 로봇은 측정 방향으로 이동하는 것으로 지도나 기준 스테이션 등의 다른 시스템 없이 간단하게 물체로 이동하는 것이 가능하다. 하지만 전파는 금속이나 액체 등 주변 환경에 의해 쉽게 영향을 받아 측정 방향에 오차가 발생, 주변 장애물이 많은 복잡한 환경에서는 이동에 실패하는 문제가 있다. 이러한 문제를 해결하기 위해 본 논문에서는 g-filter 기반 오차 보정 알고리즘을 개발하였다. 개발한 알고리즘은 현재 측정값과 이전의 보정값의 분산값들의 차이를 이용, 현재의 측정값에 포함되어 있는 오차를 낮춤으로써 로봇이 방향을 잃지 않고, 이동하는 것을 가능하게 하였다. 시뮬레이션 및 실제 로봇을 이용한 실험 결과는 복잡한 환경에서도 로봇이 성공적으로 이동하는 것을 보여준다.

실내 환경에서의 경비로봇용 주행시스템 (A Navigation System for a Patrol Robot in Indoor Environments)

  • 최병욱;이영민;박정호;신동관
    • 로봇학회논문지
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    • 제1권2호
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    • pp.117-124
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    • 2006
  • In this paper, we develope the navigation system for patrol robots in indoor environment. The proposed system consists of PDA map modelling, a localization algorithm based on a global position sensor and an automatic charging station. For the practical use in security system, the PDA is used to build object map on the given indoor map. And the builded map is downloaded to the mobile robot and used in path planning. The global path planning is performed with a localization sensor and the downloaded map. As a main controller, we use PXA270 based hardware platform in which embedded linux 2.6 is developed. Data handling for various sensors and the localization algorithm are performed in the linux platform. Also, we implemented a local path planning algorithm for object avoidance with ultra sonar sensors. Finally, for the automatic charging, we use an infrared ray system and develop a docking algorithm. The navigation system is experimented with the two-wheeled mobile robot using North-Star localization system.

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초소형 위성의 랑데부/도킹 알고리즘 개발을 위한 5자유도 지상 테스트베드 (A 5-DOF Ground Testbed for Developing Rendezvous/Docking Algorithm of a Nano-satellite)

  • 최원섭;조동현;송하룡;김종학;고수정;김해동
    • 한국항공우주학회지
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    • 제43권12호
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    • pp.1124-1131
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    • 2015
  • 이 논문은 지상에서 초소형 위성의 랑데부/도킹 알고리즘 개발을 위하여 미세중력환경을 모사해주는 5자유도 지상 테스트베드에 관하여 기술한다. 테스트베드는 지면과의 마찰력을 없애주는 하부와 이 하부에 연결되어 3자유도의 회전운동을 하는 상부로 구성된다. 영상기반의 항법알고리즘 개발을 위하여 카메라와 LIDAR, AHRS 센서를 사용하였고 액추에이터로는 8개의 냉가스 추력기와 3축 방향의 반작용 휠을 사용하였다. 모든 시스템 소프트웨어는 온보드와 리눅스를 기반으로 C++을 사용하여 구현되었다.

Cellular activities and docking studies of eckol isolated from Ecklonia cava (Laminariales, Phaeophyceae) as potential tyrosinase inhibitor

  • Lee, Seung-Hong;Kang, Sung-Myung;Sok, Chang Hyun;Hong, Jin Tae;Oh, Jae-Young;Jeon, You-Jin
    • ALGAE
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    • 제30권2호
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    • pp.163-170
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    • 2015
  • Tyrosinase inhibitors are an important component of cosmetic products. Our previous studies have proposed that eckol isolated from the brown alga Ecklonia cava, can be explored as a tyrosinase inhibitor. However, cellular activities and mechanism of action of eckol remain unknown. Therefore, the current study analyzed the eckol binding modes using the crystal structure of Bacillus megaterium tyrosinase. The effects of eckol on melanin synthesis induced by ${\alpha}$-melanocyte stimulating hormone in B16F10 melanoma cells were also investigated. We predicted the 3D structure of tyrosinase and used a docking algorithm to simulate binding between tyrosinase and eckol. These molecular modeling studies were successful (calculated binding energy value, $-115.84kcal\;mol^{-1}$) and indicated that eckol interacts with Asn205, His208, and Arg209. Furthermore, eckol markedly inhibited tyrosinase activity and melanin synthesis in B16F10 melanoma cells. We also found that eckol decreased the expression of tyrosinase, tyrosinase-related protein (TRP) 1, and TRP2. These results indicate that eckol is a potent inhibitor of melanogenesis, and this finding may be useful for the development of novel pharmaceutical and cosmetic agents.