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k-NN method for assessing the applicability domain of QSPR models
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논문 기본 정보

Type
Proceeding
Author
이종혁 (한남대학교) 정진희 (한남대학교) 황시내 (한남대학교) 문윤정 (한남대학교) 박유선 (한남대학교) 이성광 (한남대학교)
Journal
The Korean Society of Analytical Sciences 한국분석과학회 학술대회 제56회 한국분석과학회 춘계학술대회 [초록집]
Published
2016.5
Pages
101 - 101 (1page)

Usage

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📌
Topic
이 연구는 QSPR 모델의 적용 가능 영역을 평가하기 위해 k-NN 방법을 사용하는 것을 목표로 한다.
📖
Background
QSPR 모델의 사용이 증가함에 따라, 환경 규제 결정에 대한 신뢰성이 중요한 문제로 대두되고 있다.
🔬
Method
Autoignition temperature, Heat of sublimation, Density, Bioconcentration factor의 네 가지 데이터 세트를 사용하였다.
🏆
Result
활동 절벽을 고려한 분자 거리의 AD 접근 방식을 적용했을 때 전반적인 방법의 성능이 약간 향상되었다.
k-NN method for assessing the applicability domain of QSPR models
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Research history (2)

2016

k-NN method for assessing the applicability domain of QSPR models
이종혁 ,  정진희 ,  황시내 and others 3 한국분석과학회 학술대회 2016.05 Proceeding

2015

Defining applicability domain for QSPR model using k-NN method
이종혁 ,  신성은 ,  이성광 한국분석과학회 학술대회 2015.11 Proceeding
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Topic

이 연구는 QSPR 모델의 적용 가능 영역을 평가하기 위해 k-NN 방법을 사용하는 것을 목표로 한다.

Background

QSPR 모델의 사용이 증가함에 따라, 환경 규제 결정에 대한 신뢰성이 중요한 문제로 대두되고 있다.

Method

Autoignition temperature, Heat of sublimation, Density, Bioconcentration factor의 네 가지 데이터 세트를 사용하였다.

Result

활동 절벽을 고려한 분자 거리의 AD 접근 방식을 적용했을 때 전반적인 방법의 성능이 약간 향상되었다.

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UCI(KEPA) : I410-ECN-0101-2017-433-000724572