• 제목/요약/키워드: molecular design

검색결과 741건 처리시간 0.032초

Optimization of Neural Networks Architecture for Impact Sensitivity of Energetic Molecules

  • Cho, Soo-Gyeong;No, Kyoung-Tai;Goh, Eun-Mee;Kim, Jeong-Kook;Shin, Jae-Hong;Joo, Young-Dae;Seong, See-Yearl
    • Bulletin of the Korean Chemical Society
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    • 제26권3호
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    • pp.399-408
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    • 2005
  • We have utilized neural network (NN) studies to predict impact sensitivities of various types of explosive molecules. Two hundreds and thirty four explosive molecules have been taken from a single database, and thirty nine molecular descriptors were computed for each explosive molecule. Optimization of NN architecture has been carried out by examining seven different sets of molecular descriptors and varying the number of hidden neurons. For the optimized NN architecture, we have utilized 17 molecular descriptors which were composed of compositional and topological descriptors in an input layer, and 2 hidden neurons in a hidden layer.

Selection and Analysis of Genomic Sequence-Derived RNA Motifs Binding to C5 Protein

  • Kim, Kwang-sun;Ryoo, Hye-jin;Lee, June-Hyung;Kim, Mee-hyun;Kim, Tae-yeon;Kim, Yool;Han, Kook;Lee, Seol-Hoon;Lee, Young-hoon
    • Bulletin of the Korean Chemical Society
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    • 제27권5호
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    • pp.699-704
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    • 2006
  • Escherichia coli RNase P is a ribonucleoprotein composed of M1 RNA and C5 protein. Previously, analysis of RNA aptamers selected for C5 protein from a synthetic RNA library showed that C5 protein could bind various RNA molecules as an RNA binding protein. In this study, we searched cellular RNA motifs that could be recognized by C5 protein by a genomic SELEX approach. We found various C5 protein-binding RNA motifs derived from E. coli genomic sequences. Our results suggest that C5 protein interacts with various cellular RNA species in addition to M1 RNA.

정량적인 구조-활성상관 (QSAR) 기법에 의한 새로운 농약의 개발. III. 3D QSAR 기법들과 컴퓨터를 이용한 분자설계(CAMD) (Development of new agrochemicals by quantitative structure-activity relationship (QSAR) methodology. III. 3D QSAR methodologies and computer-assisted molecular design (CAMD))

  • 성낙도
    • 농약과학회지
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    • 제7권1호
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    • pp.1-11
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    • 2003
  • 새로운 농약을 탐색하고 개발하는데 있어서 고효율 유기함성 (HTOS) 기술과 고효율 검색 (HTS) 기술 등의 발전과 더불어 컴퓨터 화학을 이용한 분자설계 (CAMD) 방법으로 보편화되고 있는 비교 분자장 분석(CoMFA)과 비교 분자 유사성 지수분석(CoMSIA) 등, 3D QSAR 기법들을 위시하여 분자 홀로그램 구조 - 활성관계 (HQSAR) 분석방법 등, QSAR 기법들을 요약하고 그 활용 사례들을 간략하게 소개하였다.