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…


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 …

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…

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Several non-cardiovascular drugs have been withdrawn from the market due to their inhibition of hERG K+ channels that can potentially lead to severe heart arrhythmia and death.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

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…

Extracting and connecting chemical structures from text sources using

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…

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

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…

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: JChem Base

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…

Two sides of a migration process

May 20, 2015 - Presentation
Egis Pharmaceuticals PLC, Budapest, Hungary, developed a chemical database for 20 years based on at first MDL’s ChemBase then later ISIS/Base. The database included both chemical an…
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…

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…

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 …

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…