• 제목/요약/키워드: structure discovery

검색결과 301건 처리시간 0.024초

On the Crystal Structure of a human Cell Division Cycle Controlling Protein Kinase(CDK2) and Structure-Based Drug Design

  • Kim, Sung-Hou-
    • 한국응용약물학회:학술대회논문집
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    • 한국응용약물학회 1994년도 춘계학술대회 and 제3회 신약개발 연구발표회
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    • pp.41-49
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    • 1994
  • The most common conventional method of discovering a drug involves a massive screening of a large number of compounds in chemical libraries or in the extracts from natural sources such as plants or microbial broths followed by chemical modification of one or more active compounds to improve their properties as a drug. When the three-dimensional structure of the target molecule for which the drug is searched is known the drug discovery process can be significantly simplified, This is especially true when the three-dimensional structure of a complex between the target and a lead compound is known. In this lecture our experience on the structure-based drug design for human CDK2(cyclin-dependent protein kinase 2) will be discussed with special emphasis on the strength and weakness of this approach of drug discovery. The regulation of the activity of CDK2 plays an important role in the cell proliferation of normal and cancer cells.

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Characterization of Binding Mode for Human Coagulation Factor XI (FXI) Inhibitors

  • Cho, Jae Eun;Kim, Jun Tae;Jung, Seo Hee;Kang, Nam Sook
    • Bulletin of the Korean Chemical Society
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    • 제34권4호
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    • pp.1212-1220
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    • 2013
  • The human coagulation factor XI (FXI) is a serine protease that plays a significant role in blocking of the blood coagulation cascade as an attractive antithrombotic target. Selective inhibition of FXIa (an activated form of factor XI) disrupts the intrinsic coagulation pathway without affecting the extrinsic pathway or other coagulation factors such as FXa, FIIa, FVIIa. Furthermore, targeting the FXIa might significantly reduce the bleeding side effects and improve the safety index. This paper reports on a docking-based three dimensional quantitative structure activity relationship (3D-QSAR) study of the potent FXIa inhibitors, the chloro-phenyl tetrazole scaffold series, using comparative molecular field analysis (CoMFA) and comparative molecular similarity analysis (CoMSIA) methods. Due to the characterization of FXIa binding site, we classified the alignment of the known FXIa inhibitors into two groups according to the docked pose: S1-S2-S4 and S1-S1'-S2'. Consequently, highly predictive 3D-QSAR models of our result will provide insight for designing new potent FXIa inhibitors.

PSO를 이용하여 탐색한 황색 발광을 하는 Sr-Al-Si-O-N 계 신규 LED용 형광체 (Discovery of a Yellow Light Emitting Novel Phosphor in Sr-Al-Si-O-N System Using PSO)

  • 박운배
    • 한국재료학회지
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    • 제27권6호
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    • pp.301-306
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    • 2017
  • The discovery of new luminescent materials for use in light-emitting diodes(LEDs) has been of great interest, since LED-based solid state lighting applications are attracting a lot of attention in the energy saving and environmental fields. Recent research trends have centered on the discovery of new luminescent materials rather than on fine changes in well-known luminescent materials. In a sense, the novelty of our study beyond simple modification or improvement of existing phosphors. A good strategy for the discovery of new fluorescent materials is to introduce activators that are appropriate for conventional inorganic compounds, that have well-defined structures in the crystal structure database, but have not been considered as phosphor hosts. Another strategy is to discover new host compounds with structures that cannot be found in any existing databases. We have pursued these two strategies at the same time using composite search technology with particle swarm optimization(PSO). In this study, using PSO, we have tracked down a search space composed of Sr-Al-Si-O-N and have discovered a new phosphor structure with yellow luminescence; this material is a potential candidate for UV-LED applications.

NMR methods in fragment based drug discovery

  • Lim, Jongsoo
    • 한국자기공명학회논문지
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    • 제19권3호
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    • pp.132-136
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    • 2015
  • Nuclear magnetic resonance (NMR) spectroscopy, owing to its ability to provide atomic level information on molecular structure, dynamics and interaction, has become one of the most powerful methods in early drug discovery where hit finding and hit-to-lead generation are mainly pursued. In recent years, drug discovery programs originating from the fragment-based drug discovery (FBDD) strategies have been widely incorporated into academia and industry in which a wide variety of NMR methods become an indispensable arsenal to elucidate the binding of small molecules onto bimolecular targets. In this review, I briefly describe FBDD and introduce NMR methods mainly used in FBDD campaigns of my company. In addition, quality control of fragment library and practical NMR methods in industrial aspect are discussed shortly.

Recent H-alpha Results on Pulsar B2224+65's Bow-Shock Nebula, the "Guitar"

  • Dolch, Timothy;Chatterjee, Shami;Clemens, Dan P.;Cordes, James M.;Cashmen, Lauren R.;Taylor, Brian W.
    • Journal of Astronomy and Space Sciences
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    • 제33권3호
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    • pp.167-172
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    • 2016
  • We used the 4 m Discovery Channel Telescope (DCT) at Lowell observatory in 2014 to observe the Guitar Nebula, an Hα bow-shock nebula around the high-velocity radio pulsar B2224+65. Since the nebula's discovery in 1992, the structure of the bow-shock has undergone significant dynamical changes. We have observed the limb structure, targeting the "body" and "neck" of the guitar. Comparing the DCT observations to 1995 observations with the Palomar 200-inch Hale telescope, we found changes in both spatial structure and surface brightness in the tip, head, and body of the nebula.

웹 서비스 발견을 위해 프로세스 정보를 기술하는 온톨로지 (Ontology describing Process Information for Web Services Discovery)

  • 유정연;이규철
    • 한국전자거래학회지
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    • 제12권3호
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    • pp.151-175
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    • 2007
  • 지금까지 시맨틱 웹 서비스 발견은 WSMO나 OWL-S의 프로파일을 이용하여 수행되어 왔다. 그러나 이 연구들은 서비스의 이름과 input/output만을 이용하여 검색함으로써, 배송 후 지불을 하는 도서 판매 서비스를 찾아라.' 와 같이 서비스의 내부 정보에 대한 질의를 수행할 수 없다. 본 논문에서는 이러한 문제를 해결하기 위해 TM-S 온톨로지와 TMS-QL을 제시한다. TM-S 온톨로지는 프로세스 정보를 이용하여 서비스의 행동을 기술하며, 3가지 하위 온톨로지인 프로세스 시그니처 온톨로지, 프로세스 구조 온톨로지, 프로세스개념 온톨로지로 구성되어 있다. TMS-QL은 사용자가 TM-S 온톨로지에 대해 질의 요구를 기술할 수 있는 언어를 제공한다.

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IoT에서 효율적인 서비스 제공을 위한 이름 기반 서비스 탐색 메커니즘 (A Name-based Service Discovering Mechanism for Efficient Service Delivery in IoT)

  • 조국현;김정재;류민우;차시호
    • 한국산학기술학회논문지
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    • 제19권6호
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    • pp.46-54
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    • 2018
  • IoT는 다양한 디바이스들이 통신을 통해 사용자에게 서비스를 제공하는 환경이다. IoT의 특성으로 인해 데이터들은 이종간의 정보시스템에 분산되어 저장된다. 이러한 상황에서 IoT 엔드 애플리케이션은 데이터가 어디에 있는지 또는 스토리지의 형태가 어떠한지 알 수 없어도 데이터를 액세스할 수 있어야 한다. 이러한 메커니즘을 SD(Service Discovery)라고 한다. 그러나 현재까지의 SD 구조는 물리적 디바이스를 중심으로 탐색하기 때문에 몇 가지 문제점이 발생한다. 첫째, 물리적 위치에 따른 서비스 탐색으로 인해 반환시간이 증대된다. 둘째, 디바이스와 서비스를 따로 관리하는 데이터 구조가 요구된다. 이는 관리자의 서비스 구성복잡도를 증가시킨다. 이로 인해 디바이스 중심의 SD 구조는 실제 IoT에 적용하기에는 적합하지 않은 구조로 되어 있다. 이러한 문제점을 해결하기 위하여 본 논문에서는 NSSD(Name-based Service Centric Service Discovery)라는 SD 구조를 제안한다. NSSD는 이름 기반의 중앙집중형 SD를 제공하며 IoT 에지 게이트웨이를 캐싱 서버로 사용해 서비스 탐색속도를 향상시킨다. 기존의 DNS와 DHT 기반 DS 구조와의 시뮬레이션을 통해 NSSD가 평균 반환시간에 있어 약 2배 정도 향상된 성능을 제공함을 입증하였다.

Recent Discovery of Secondary Mineral Deposits in an Idaho Lava Tube

  • Kesner, David W.
    • 동굴
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    • 제4호
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    • pp.33-39
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    • 1996
  • Secondary mineral deposits of gypsum, mirabilite, thenardite, crisobolite have long been known and, in fact, are quite common in lava tubes of southwest Idaho. Until recently, calcium carbonate were found in a few tubes in very small amounts and were thought to be qu are. The recent ‘rediscovery’ of Helen's Hidden Hide - Away lava tube h significantly changed this thinking. The deposits in this lava tube are only quite extensive but extremely varied in structure. As this is a v recent discovery, only basic preliminary work will be presented in t paper. It is hoped this will stimulate intrest for further and more inte study of the lava tubes of southwestern Idaho.

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Recent Discovery of secondary Mineral Deposit in an Idaho Lava Tube

  • Kesner, David W.
    • 동굴
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    • 제5호
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    • pp.70-78
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    • 1997
  • Secondary mineral deposits of gypsum, mirabilite, thenardite, and cristpbolite have long been known and, in fact, are quite common in the lava deposits tubes of southwest idaho. Until recently, calcium carbonate were only found in a few tubes in very small amounts and were though to be quite rare. The recent ‘rediscovery’ of Henlen's Hidden Hide -A way lava tube has significantly changed this thinking. The deposits in the lava tube are not only quite extensive but extremely varied in structure. As this is a very recent discovery, only basic preliminary work will be presented in this paper. It is hoped this will stimulate interest for further and more intensive study of the lava tubes of southwestern idaho.

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