Library

Meeting the ever-changing demands of synthetic chemistry - A chemical workbench for biopolymers

Apr 11, 2017 - Presentation
The in-silico tools and resources for a Design-Make-Test paradigm in small molecule chemistry have significantly advanced in the last half decade. We are nearing a point in time where a c…

Merck Virtual Library (MVL): Deployment, Application and Future Enhancement

Sep 14, 2016 - Presentation
An update of MVL will be given with some observations obtained from its one-year long cloud deployment in terms of performance, robustness, cost, and admin effort required. An overview of…

Challenges in Updating an Enterprise Environment: Progress Toward Updating the ChemAxon Tools at GlaxoSmithKline

Sep 15, 2016 - Presentation
ChemAxon has been a strategic partner with GSK for many years now and has allowed for GSK to envision a comprehensive Chemistry Desktop that works seamlessly from molecule design to all t…

Implementing an Integrated Compound Registration System in the Cloud

Sep 14, 2016 - Presentation
Compound Registration is a crucial component of small molecule research application platforms. The system needs to follow complex workflows in order to validate and standardize chemical s…

Biomolecules at ChemAxon

Sep 14, 2016 - Presentation
ChemAxon’s Biomolecule Toolkit – now extended with an editor, called BioEddie – is a webservice-based toolkit to bridge the gap between biology and chemistry for complex biomole…

Compound Registration and Plexus Inventory

Sep 14, 2016 - Presentation
ChemAxon’s Compound Registration is a system built on a set of web services, aiding users to register molecular structures into a compound database. The registration process spots uniqu…

Efficient Heuristics for Maximum Common Substructure Search

Apr 11, 2015 - Publication
Maximum common substructure search is a computationally hard optimization problem with diverse applications in the field of cheminformatics, including similarity search, lead optimization…

ChemAxon's MadFast Similarity Search

Sep 14, 2016 - Presentation
MadFast is an ongoing development effort to provide useful tools for similarity based search, overlap analysis and clustering. I would like to give a short introduction on the current sta…
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Product: MadFast Search

Fast similarity searching – making the virtual real

May 24, 2016 - Presentation
Similarity searching is a key component of many chemoinformatic processes including compound collection design, compound clustering and lead hopping. We have command-line tools for bespok…

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 …

ChemAxon US User Meeting, San Francisco, April 10-11, 2017

Apr 10, 2017 - Report
  Introduction US ChemAxon users gathered at the Sheraton Fisherman’s Wharf, San Francisco for the annual meeting. A hands-on workshop and biomolecule forum took place in the morni…

Chemical search and database technologies

May 24, 2016 - Presentation
ChemAxon’s search and database technology includes our JChem Base tool and two cartridges: One running on Oracle, the other one on PostgreSQL. We usually refer to these products as …

Compound Registration & Plexus Inventory

May 24, 2016 - Presentation
ChemAxon’s Compound Registration is a system built on a set of web services, aiding users to register molecular structures into a compound database. The registration process spots uniqu…

Biomolecule Toolkit

May 24, 2016 - Presentation
ChemAxon’s Biomolecule Toolkit is a webservice-based toolkit to bridge the gap between biology and chemistry for complex biomolecular entities. It provides unambiguous representation at…
helm

What about the “big guys”? The emerging HELM standard for macromolecular representation and the Pistoia Alliance

May 29, 2013 - Presentation
The recent increase in utilization of complex macromolecules such as Antibody-Drug Conjugates (ADCs) as therapeutic agents has revealed a substantial gap in the biopharmaceutical industry…
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