Library

southan

Chemicalize.org, SureChemOpen, PubChem and the InChIKey: A heavenly conjunction with transformative utility

May 29, 2013 - Presentation
The ChemAxon Name to Structure functionality is not only a component of the SureChem patent extraction pipeline but also powers chemicalize.org. Both operations are now submitting source…
day02_snapshot_Zoltan_Simon_02

Drug Profile Matching - Drug Discovery by Polypharmacology-based Interaction Profiling

May 20, 2015 - Presentation
Most drugs exert their effects via multi-target interactions, as hypothesized by polypharmacology. Here we introduce Drug Profile Matching (DPM) which is able to relate complex drug-prote…
Product group: IT platform toolkit
instant

Instant JChem to link chemistry and biology data

May 20, 2010 - Presentation
We will describe how we are using Instant JChem across chemistry and biology to link data for many of our customers projects.
Author: ()
zhengwei peng

The needs and challenges related to in-depth analysis of patent molecular spaces to support drug discovery projects

Sep 26, 2014 - Presentation
In the course of small-molecule drug discovery projects, there are multiple use cases where in-depth analysis
Author: ()
Product groups: Markush IP, Naming
swanson

Delivering Instant JChem to the Masses - A User Perspective

May 22, 2012 - Presentation
The deployment of Instant JChem to a global R&D community has recently been implemented. The role of an expert user community, both in the testing and roll-out phases of the project,…
daniel rob

The Lilly Open Innovation Drug Discovery Program

Sep 26, 2012 - Presentation
Through the Open Innovation Drug Discovery program (OIDD), Lilly has established a network of top global research talent at academic and biotech institutions to provide them access to pro…
daniel lowe

Recent Improvements in Marvin 6.0 Version: Reaction Atom Mapping and its Application to Reaction Validation in Pharmaceutical ELNs

Sep 25, 2013 - Presentation
Automatic atom mapping attempts to determine the correspondence between the atoms of the reactants and products of a chemical reaction. Such mappings are useful for allowing greater speci…

Extracting and connecting chemical structures from text sources using chemicalize.org

Apr 23, 2013 - Publication
Background Exploring bioactive chemistry requires navigating between structures and data from a variety of text-based sources. While PubChem currently includes approximately 16 million do…
day01_snapshot_Richard_Bolton_02

Consistent Stereochemical search at GlaxoSmithKline

May 19, 2015 - Presentation
GlaxoSmithKline (GSK) has recently upgraded its ChemAxon small molecule registration system to allow end-users the ability to mark-up and register molecules with complex atom based stereo…
vertex

ASAP - Emphasizing Multidimensional Drug Discovery

Sep 16, 2009 - Presentation
One of the biggest challenges facing drug discovery teams is extracting information from the large volume of data generated in the course of a lead optimization effort, and using this inf…
ajit jadhav

Overview of the NIH Bioassay Research Database (BARD)

Sep 25, 2013 - Presentation
Building on the success of the Molecular Libraries Program (MLP), the Broad Institute MLP team is co-leading with the National Center for Advancing Translational Sciences (NCATS) an NIH-s…
Author: ()
Product group: IT platform toolkit
landrum

A new system for searching legacy and ELN reaction data

May 23, 2012 - Presentation
In a collaboration with ChemAxon we have developed a web-based interface for searching and browsing chemical reaction data. The system was designed to accommodate data from both an histor…
marmon

Custom Calculators in ChemAxon Tools and KNIME

May 23, 2012 - Presentation
Over the years, Evotec has built up a library of custom calculators. With the new Services interface built in to Marvin, we are now easily able to integrate these across our own applicat…
Author: ()

Machine Learning Applications with JChem

Sep 25, 2013 - Presentation
We present a method for automating the identification and optimization of predictive models in the drug discovery arena. This technique selects appropriate fingerprints and learning metho…
sayle

Efficient simultaneous matching of multiple SMARTS using the ChemAxon toolkits

Sep 28, 2011 - Presentation
The use of SMARTS patterns for pattern matching has become ubiquitous in cheminformatics, and efficient implementations exist for identifying one or more instances of a user-defined subst…
berry

Introducing JChem for SharePoint at Evotec

May 22, 2012 - Presentation
SharePoint is changing the way we store and search documents at Evotec. With the roll out of JChem for SharePoint and JChem Search for SharePoint we aim to enhance the document search and…
Author: ()
Product group: IT platform toolkit
day02_snapshot_Mike_Bodkin_02

Algorithms, Evolution and Network-Based Approaches in Molecular Discovery

May 20, 2015 - Presentation
Drug research generates huge quantities of data around targets, compounds and their effects. Network modelling can be used to describe such relationships with the aim to couple our unders…
mcneil

Cost effective cheminformatics for small chemistry teams integrated within larger discovery groups

Sep 15, 2009 - Presentation
Not all biotechnology companies are focused on small molecule drug discovery, nor do they need to manage millions of compounds. However, these companies do synthesize novel compounds and …
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