From Library Design to Compound Delivery – Data Managment in a CRO Perspective

May 11, 2017 - Presentation
Data management and the seamless support of the design-production workflows play a key role in the life of a CRO company. No matter if it is about building blocks, libraries, off-the-shel…
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Products: Standardizer, JChem

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 …

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Several non-cardiovascular drugs have been withdrawn from the market due to their inhibition of hERG K+ channels that can potentially lead to severe heart arrhythmia and death.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…

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)…
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…

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…

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 …

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…

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 …

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…

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.

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…

The Evolution of the Broad Chemical Biology Informatics Platform

Sep 27, 2011 - Presentation
The Chemical Biology Platform within the Broad Institute screens both the Molecular Libraries Small Molecule Repository (MLSMR) and a unique compound collection synthesized internally thr…

Standardizer and Structure Checker in a Corporate Environment

Sep 24, 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…

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…

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…