منابع مشابه
Graph kernels for chemical informatics
Increased availability of large repositories of chemical compounds is creating new challenges and opportunities for the application of machine learning methods to problems in computational chemistry and chemical informatics. Because chemical compounds are often represented by the graph of their covalent bonds, machine learning methods in this domain must be capable of processing graphical struc...
متن کاملLanguage Resources and Chemical Informatics
Chemistry research papers are a primary source of information about chemistry, as in any scientific field. The presentation of the data is, predominantly, unstructured information, and so not immediately susceptible to processes developed within chemical informatics for carrying out chemistry research by information processing techniques. At one level, extracting the relevant information from r...
متن کاملVisualizing chemical functionality in plant cell walls
Understanding plant cell wall cross-linking chemistry and polymeric architecture is key to the efficient utilization of biomass in all prospects from rational genetic modification to downstream chemical and biological conversion to produce fuels and value chemicals. In fact, the bulk properties of cell wall recalcitrance are collectively determined by its chemical features over a wide range of ...
متن کاملThe Blue Obelisk—Interoperability in Chemical Informatics
The Blue Obelisk Movement (http://www.blueobelisk.org/) is the name used by a diverse Internet group promoting reusable chemistry via open source software development, consistent and complimentary chemoinformatics research, open data, and open standards. We outline recent examples of cooperation in the Blue Obelisk group: a shared dictionary of algorithms and implementations in chemoinformatics...
متن کاملLarge-Scale Chemical Informatics on GPUs
In this chapter we present the design and optimization of GPU implementations of two popular chemical similarity techniques: Gaussian shape overlay (GSO) and LINGO. GSO involves a data-parallel, arithmetically intensive iterative numerical optimization; we use it to examine issues of thread parallelism, arithmetic optimization, and CPU-GPU transfer overhead minimization. LINGO is a string simil...
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: Journal of Statistical Software
سال: 2007
ISSN: 1548-7660
DOI: 10.18637/jss.v018.i05