Applicability Domains and Consistent Structure Generation
نویسندگان
چکیده
منابع مشابه
Identifying Applicability Domains for Quantitative Structure Property Relationships
Development of Quantitative Structure Property Relationships (QSPR) for property prediction, targeted for a particular applicability domain (AD), and definition of the AD boundaries are considered. The AD is defined in terms of the target compound (for which a property has to be predicted) belonging to a homologous series and including carbon atoms above a particular number. If the target compo...
متن کاملConsistent blind protein structure generation from NMR chemical shift data.
Protein NMR chemical shifts are highly sensitive to local structure. A robust protocol is described that exploits this relation for de novo protein structure generation, using as input experimental parameters the (13)C(alpha), (13)C(beta), (13)C', (15)N, (1)H(alpha) and (1)H(N) NMR chemical shifts. These shifts are generally available at the early stage of the traditional NMR structure determin...
متن کاملExtending Consistent Domains of Numeric CSP
This paper introduces a new framework for extending consistent domains of numeric CSP. The aim is to offer the greatest possible freedom of choice for one variable to the designer of a C A D application. Thus, we provide here an efficient and incremental algor i thm which computes the maximal extension of the domain of one variable. The key point of this framework is the definit ion, for each i...
متن کاملMerging Applicability Domains for in Silico Assessment of Chemical Mutagenicity
Using a benchmark Ames mutagenicity data set, we evaluated the performance of molecular fingerprints as descriptors for developing quantitative structure-activity relationship (QSAR) models and defining applicability domains with two machine-learning methods: random forest (RF) and variable nearest neighbor (v-NN). The two methods focus on complementary aspects of chemical mutagenicity and use ...
متن کاملApplicability of Crisp and Fuzzy Logic in Intelligent Response Generation
This paper discusses the merits and demerits of crisp logic and fuzzy logic with respect to their applicability in intelligent response generation by a human being and by a robot. Intelligent systems must have the capability of taking decisions that are “wise” and handle situations intelligently. A direct relationship exists between the level of perfection in handling a situation and the level ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Molecular Informatics
سال: 2016
ISSN: 1868-1743,1868-1751
DOI: 10.1002/minf.201600032