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학술발표회초록보기

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  • 02월 26일 17시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제115회 대한화학회 학술발표회, 총회 및 기기전시회 안내 PharosQSAR: Generalization of Descriptors

등록일
2015년 2월 26일 16시 58분 06초
접수번호
1511
발표코드
MEDI.P-964 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
4월 15일 (수요일) 16:00~19:00
발표형식
포스터
발표분야
의약화학
저자 및
공동저자
서영주, 김한조, 정우성, 강경태, 장병하, 윤정혁1,*
(주)이큐스앤자루 신약개발연구소, Korea
1(주)이큐스앤자루 -, Korea
The QSAR(Quantitative Structure-Activity Relationship) technique is for analyzing quantitative relationship between the structure of chemicals and the efficacy or characteristic of them. The difference of QSAR with SAR, a routine technique of medicinal chemists, is that it expresses the quantitative relationship in mathematical expressions which can capture more complex, sometimes non-linear relations. Since the QSAR research began in early 1960s, it has been developed in mainly two directions; new molecular descriptors and novel statistical methods. In recent years, the exponential increase of computing resources and available data opens the era of big data and QSAR is one of the very first successful applications of big data technique in chemistry field. In spite of this importance, the molecular descriptors(called descriptor), are essential to the QSAR study, are not generalized yet. Many tools for calculating the descriptors compute the same values, but these values are expressed in different way for each tools such as the descriptor that means total “number of atoms” is expressed “nAtom” in PaDEL-Descriptor, “No_Total_atoms in Topomol or “nAT” in Dragon6. These differences in expression are restricted to the employment of QSAR models that is exponential increasing by available data and cause to waste of cost purchased by variety of tools. Here we present a generalized descriptor table include descriptor from the number of tools and generalized descriptor code such as “number of atoms” integrate to “N00000001”. The generalized descriptors table to calculate the values from the tool the researcher has is to eliminated barriers to employ the developed QSAR study which helps many researchers applying QSAR in a variety of fields other than medicinal chemistry.

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