Library

Small Molecules in Big Data: Proceed with Caution!

Sep 14, 2016 - Presentation
The Schürer research group at The University of Miami is one of three sites for the Big Data to Knowledge (BD2K) Data Coordination Integration Center (DCIC) of the Library of Integrated …
day02_snapshot_Matthias_Negri

Chemistry-enriched patent curation - automatized chemical and semantic analysis and elaboration of large patent sets

May 20, 2015 - Presentation
Currently, analysis of large patent sets is a tedious and cumbersome work. In order to improve and speed up this process we developed a patent curation-workflow, in which relevant chemica…
day02_snapshot_Thierry_Kogej_02

Increase compound collection value and diversity through collaborations, partnerships, and open-innovation

May 20, 2015 - Presentation
Pharmaceutical R&D is facing increasing pressure such as rising operational costs, depleted pipelines and patent expiries. In this environment, it is crucial to improve R&D pro…

Tuning hERG Out: Antitarget QSAR Models for Drug Development

Feb 11, 2014 - Publication
Several non-cardiovascular drugs have been withdrawn from the market due to their inhibition of hERG K+ channels that can potentially lead to severe heart arrhythmia and death. As hERG sa…
broadinstitute

Migrating Chemical Toolkits

Sep 14, 2010 - Presentation
The Chemical Biology Platform at the Broad Institute builds a wide array of tools to support its activities as a Comprehensive Center for the Molecular Libraries Probe Production Centers …
julian

Sharing chemical data with partners and collaborators using Standardizer

Sep 26, 2012 - Presentation
With the help of Standardizer and Structure Checker we are able to share chemical data seamlessly with our collaborators and partners. These tools provide us with confidence that we are r…
danni harris

DeltaSoft/ChemAxon Tools Empowering Screening, Lead Compound Discovery, SAR optimization for GPCR Targets in the RTI Drug Discovery Center

Sep 25, 2013 - Presentation
The manner in which DeltaSoft and ChemAxon tool sets have empowered discovery of novel lead compounds for both deorphanized and orphan GPCR receptors is described. Modules tracking high t…
evotec

Classification and analysis of 21 million commercially available compounds

May 29, 2013 - Presentation
We will discuss how we classified and calculated properties for over 21 million commercially available compounds using a variety of ChemAxon and in-house tools (and aggregated properties)…
day02_snapshot_George_Papadatos_01

SureChEMBL: An Open Patent Chemistry Resource

May 20, 2015 - Presentation
SureChEMBL is a new resource provided by the European Bioinformatics Institute (EMBL-EBI) that annotates, extracts and indexes chemistry from full text patent documents by means of contin…
ijcevotec

The challenges of loading chemical supplier catalogues

May 20, 2010 - Presentation
We will describe the “fun” we are having creating rules and workflows to tidy up the data from chemical supplier catalogues for our compound sourcing database.
03_Edit_Richter

Replacing Cheshire with Standardizer and Structure Checker at Boehringer Ingelheim

May 20, 2014 - Presentation
Registering compounds in a database from various sources has to pass several steps – and one important step is to check whether the structural representation meets pre-defined internal …
hinton

Structure Normalization in Chemical Extraction from Patents

May 22, 2012 - Presentation
SureChem provides a short review of the implementation of ChemAxon’s Structure Checker and Standardizer in their patent chemistry data generation pipeline. SureChem uses a fully automa…

Development and Comparison of hERG Blocker Classifiers: Assessment on Different Datasets Yields Markedly Different Results

May 6, 2011 - Publication
In recent years, considerable effort has been invested in the development of classification models for prospective hERG inhibitors, due to the implications of hERG blockade for cardiotoxi…
standard

Standardizer - Molecular Cosmetics for Chemoinformatics

Jun 14, 2007 - Poster
A chemical compound can appear in various forms and its graphical representation often depends on the taste of the chemist. These variants are usually represented with different graphs in…
structchstand

Integrating Standardizer and Structure Checker into corporate environment

May 28, 2013 - Presentation
Registering compounds coming from different sources into a chemical database can be a non-trivial task. Not only the quality of the structures may be questionable, also the various repres…
10_Tim_Aitken

Evolution of the ChemAxon product portfolio

May 20, 2014 - Presentation
ChemAxon has been developing chemical data management tools, toolkits and applications for 16 years, primarily to the life science industry. Over this time, changes in the industry and te…
DAY_02_09

Searching Commercial Databases at DNS

Sep 30, 2015 - Presentation
A walkthrough of the compound ordering system at Dart NeuroScience, LLC. with specific emphasis on the places where our tools make use of the ChemAxon API. This involves, among other thin…
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