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…

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 …

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…
Product group: Discovery toolkit

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…

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Several non-cardiovascular drugs have been withdrawn from the market due to their inhibition of hERG K+ channels that can potentially lead to severe heart arrhythmia and death.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


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 …
Product group: Discovery toolkit
tim parrott

A Chemical Library Design Tool

Sep 25, 2013 - Presentation
As the usage of parallel synthesis in early stage drug discovery has evolved, medicinal chemists have demanded ever more sophisticated tools for the design and virtual screening of potent…

Experiences with Reactor in Pipeline Pilot

Sep 15, 2009 - Presentation
Virtual libraries are potentially a source of novel compounds which could be used in virtual screening, lead optimization and lead hopping. In order for a virtual compound library to be …

7 Years of ChemAxon at Evotec – choices and possibilities

May 18, 2011 - Presentation
“In this presentation, I will discuss some of the history of cheminformatics at Evotec, why we chose ChemAxon as our primary supplier of chemistry tools and why we are still happy w…

Evaluation of Software for Property Predictions

Sep 15, 2010 - Presentation
In 2009 I was involved in a project that used its proprietary data to evaluate the relative ability of software programs to predict the measured values. We discovered many pitfalls with s…

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…
gerald wyckoff

Development of the Chemalytics Platform for Drug Discovery

Sep 26, 2014 - Presentation
Structure-based virtual screening is an important tool in the drug discovery process.

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…
jinling sui

Building the Bioinformatic Platform for Drug Discovery at Flatley Discovery Lab

Sep 26, 2014 - Presentation
Building a suitable bioinformatic platform for small molecule R&D with high throughput screening (HTS) is challenging
Product group: IT platform toolkit

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 group: Discovery toolkit

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…
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…

Reaction scheme: Capture, Iterator, and Parser

Sep 28, 2011 - Presentation
Reaction scheme is a common form to illustrate synthesis planning and execution. It will be ideal to capture the information as it is. Yet, a system should be able to iterate the compound…