Library

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…

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…

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Several non-cardiovascular drugs have been withdrawn from the market due to their inhibition of hERG K+ channels that can potentially lead to severe heart arrhythmia and death.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

Calculations & Predictors in ChemAxon's Discovery Tools

May 25, 2016 - Presentation
ChemAxon’s Discovery Toolkit is a software suite, which implements expert knowledge, and provides robust, class-leading performance to computational and medicinal chemists, aiding the i…

Chemicalize

Sep 15, 2016 - Presentation
Chemicalize was created as a free, online demonstration and advertising application of ChemAxon’s naming and calculation technologies eight years ago. Currently this is one of the most …

ChemAxon's MadFast Search

May 24, 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…
edmund taylo

CzeekD: Fragment-based de novo Drug Design System for Drug Discovery

Sep 26, 2014 - Presentation
It has been estimated that there is an enormous number of compounds that consist the vast chemical space

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…

Making “Real” Molecules in Virtual Space

Jan 13, 2006 - Publication
Predicting “realistic” compounds of given chemical reactions with virtual synthesis tools usually requires the manual intervention of experienced chemists in the enumeration p…
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…
rochhe

SAR Analyzer - intuitive access to SAR information

May 18, 2011 - Presentation
In an endeavor to create an interactive SAR analysis platform at Roche, we aim at providing a portfolio of data analysis techniques that facilitate the navigation of complex data landscap…
dorman

Rapid virtual screening of potential PDE 4/5 inhibitors combining 2D/3D similarity search (IJC/Screen), Biological evaluation

May 23, 2012 - Presentation
2D fingerprint-based similarity search is certainly the fastest and most robust ligand-based approach to select focused libraries from multi-million compound repositories based on the str…
Product: Screen
surechem

Applying ChemAxon name-structure to chemical patent data

Sep 16, 2009 - Presentation
We examine the results of using ChemAxon’s new name-to-structure conversion tool on the SureChem database of full-text patent documents. We further compare ChemAxon’s performa…
Product: Naming

The CARLSBAD Database: A Confederated Database of Chemical Bioactivities

May 21, 2013 - Publication
Many bioactivity databases offer information regarding the biological activity of small molecules on protein targets. Information in these databases is often hard to resolve with certaint…
chemonaut

Chemonaut: on-line compound sourcing platform 

May 20, 2010 - Presentation
Pyxis Discovery provides Cheminformatics-based lead discovery services to companies that are active in small molecule drug discovery. Our approach for designing and selecting screening co…
libmcs

Target-Focused libraries: Rapid selection of potential PDE inhibitors from multi-million compounds’ repositories

May 20, 2010 - Presentation
Reference Space was defined by collecting known PDE inhibitors (“seeds”) from available literature and databases, and its property space was determined by applying the Lipinsk…
day02_snapshot_Stephen_Picket

Development of web-based Chemistry Design Tools at GlaxoSmithKline

May 20, 2015 - Presentation
At GSK we have a long history of putting design & analysis tools into the hands of medicinal chemists. However, for a variety of reasons, we have found ourselves with a proliferation…
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