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…

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…

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 …

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…

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…
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…
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: JChem Base
day02_snapshot_Andras_Dancso_02

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…

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…
evotec6years

2004-2010 – 6 years of using ChemAxon tools at Evotec

Sep 14, 2010 - Presentation
In this talk, we will discuss our relationship with ChemAxon, why we chose them and more importantly why we are still with them and continue to expand our suite of tools! We will show som…
Author: ()
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

Predicting the Metabolic Pathways of Small Molecules Based on Their Physicochemical Properties

May 11, 2012 - Publication
How to correctly and efficiently map small molecule to its possible metabolic pathway is a meaningful topic to metabonomics research. In this work, a novel approach to address this proble…
dennis

Assisted Data Exploration in Chemical Biology

Sep 26, 2012 - Presentation
There are a number of chemical spread-sheeting tools available to medicinal chemists which provide a “2D” view of a particular discovery campaign.  Though many of these provi…
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…
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
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
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