Axeleratio is a web portal for
cheminformatics and
chemical data mining. It is home of the
CurlySMILES Project.
Axeleratio engages in the design of applications and
chemical pipelining tools to advance domain-relevant capturing and sharing of
nanostructure-anchored information.
Breakthroughs in
chemical research,
materials design and
life sciences
are brought on by genuine ideas and out-of-the-box
tinkering—and sometimes by applying a fresh approach to a
proven concept. In any case, inspiring and reliable resources of data
and knowledge are critical.
“
Big and bigger data”
are becoming available by rapidly growing research activities and
eager publication of their results in diversifying formats.
For researchers, engineers and reviewers, the need to access
information within a desired context is obvious, but often convoluted
by
ambiguity in terminology,
lack of context-embedding and
diversity in description regarding
scope, scale and granularity.
Axeleratio enhances and integrates
the
chemical language CurlySMILES to
meet challenges in identifying, communicating and modeling information of
a multitude of chemical structures and arrangements at various levels of
detail, including
small molecules,
coordination compounds,
polymers and
nanomaterials.
We apply CurlySMILES to
data mining
and
chemical property estimation.
Further, we set up pipelining scripts for task-specific extraction,
filtering, and analysis of data, including properties of solvents
such as ionic liquids, electrolyte and polymer solutions.
Below, we provide selected links to publications, snapshots and
open-access tools of our current software and concepts.
CurlySMILES: a language to navigate and conquer chemical space
CurlySMILES
provides a
grammar to capture and
share information on
chemical species
and their combinations in complex architectures, phases and materials.
The
CurlySMILES Project
curated by
Axeleratio furnishes encoding examples and establishes
a forum to discuss and advance CurlySMILES toward emerging needs and
novel ideas in cheminformatics.
The extension and application of CurlySMILES to the
encoding of polymer system was introduced the ACS 250th National Meeting in Boston.
Chemical data mining and filtering
Axeleratio implements
data mining software
by combining
CurlySMILES and XML technologies. Currently, we are developing
Python- and
PowerShell-based scripts to inspect
and mine the
ThermoML Archive.
Chemical calculation: data interpolation and estimation
Axeleratio provides online calculators; for example
for the
density of liquid water as a function of temperature. Calculators to quickly access concentration- and temperature-dependent solution and mixture properties are currently tested and implemented.
Molecular similarity and molecular difference
Computer-assisted evaluation of the similarity between molecular
compounds with automatic recognition of the structural difference
between them, is a powerful strategy for both chemical property
prediction and design of new compounds with desired properties.
This approach is especially attractive when large
structure-property
matrices are available as search databases and training sets.
The
molecular difference approach has been demonstrated for
organic compounds
and
silicon/germanium-organic compounds.
Axeleratio is looking forward to integrate this approach
into the design of applications combining data mining and chemical
property estimation algorithms.
MicroData: chemical identifiers on the Web
Axeleratio encourages microdata annotation of web pages
to support web crawlers and search engines to identify
domain-specific items on web pages and extract them in context
of chemical queries and applications.
We put forward
ChemId,
a
Vocabulary for Chemical Species Identification, and
BibScope for microdata wrapping of document references and bibliographic items.
