Library

R-group editing in Marvin JS version 6.2

Feb 7, 2014 - Tutorial
This short video demonstrates the R-group editing features of Marvin JS, which helps you with adding and removing fragments to and from an R-group definition, as well as with ungrouping R…
Author:
steve hajkowski

Patent Analytics - What can Markush Data tell us?

Sep 25, 2013 - Presentation
The presentation will address the variety of industry and scientific trends that patent and more particularly Markush structure data can demonstrate. Case studies will show how structural…
Product group: Markush IP

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…

Machine Learning Applications with JChem

Sep 25, 2013 - Presentation
We present a method for automating the identification and optimization of predictive models in the drug discovery arena. This technique selects appropriate fingerprints and learning metho…

Synthesis, Anti-HIV Activity Studies, and in silico Rationalization of Cyclobutane-Fused Nucleosides

Jun 13, 2012 - Publication
The present work describes some recent approaches to novel 3-oxabicyclo[3.2.0]heptane-type nucleosides structurally similar to the potent anti-HIV agent stavudine (d4T). To gain knowledge…
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…
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…
daniel robertson

The Lilly Open Innovation Drug Discovery Program (OIDD)

Sep 24, 2013 - Presentation
Through OIDD, Lilly has established a network of top global research talent at academic and biotech institutions to provide them access to proprietary, in vitro phenotypic and target-base…
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…
Product group: IT platform toolkit
thomson

Patent analytics - what can Markush data tell us?

May 29, 2013 - Presentation
The presentation will address the variety of industry and scientific trends that patent and more particularly Markush structure data can demonstrate. Case studies will show how structural…
Product group: Markush IP
southan

Chemicalize.org, SureChemOpen, PubChem and the InChIKey: A heavenly conjunction with transformative utility

May 29, 2013 - Presentation
The ChemAxon Name to Structure functionality is not only a component of the SureChem patent extraction pipeline but also powers chemicalize.org. Both operations are now submitting source…

Creating R-group definitions in Marvin JS version 6.2

Feb 7, 2014 - Tutorial
The video is a brief tutorial about creating R-group definitions (substituent variation) for your Markush structures in 5 quick steps with ChemAxon’s Marvin JS editor.
Author:
ajit jadhav

Overview of the NIH Bioassay Research Database (BARD)

Sep 25, 2013 - Presentation
Building on the success of the Molecular Libraries Program (MLP), the Broad Institute MLP team is co-leading with the National Center for Advancing Translational Sciences (NCATS) an NIH-s…
Author: ()
Product group: IT platform toolkit

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…
daniel lowe

Recent Improvements in Marvin 6.0 Version: Reaction Atom Mapping and its Application to Reaction Validation in Pharmaceutical ELNs

Sep 25, 2013 - Presentation
Automatic atom mapping attempts to determine the correspondence between the atoms of the reactants and products of a chemical reaction. Such mappings are useful for allowing greater speci…
adam idone

Instant JChem as a Cloud Hosted LIMS

Sep 24, 2013 - Presentation
Instant JChem (IJC) has been a part of Chromocell’s workflow for several years, though we have only recently switched to the server hosted edition. Over the past several months we have …
Product group: Desktop applications
mark andrews

Development of a Means to Chemically Search ELN and Other Documents Using the ChemAxon Document-to-Database Program

Sep 25, 2013 - Presentation
This talk will describe the development of a means to chemically search the DuPont Electronic Laboratory Notebook (ELN) database using the new ChemAxon Document-to-Database program. The …
Product group: Naming
evotec

Classification and analysis of 21 million commercially available compounds

May 29, 2013 - Presentation
We will discuss how we classified and calculated properties for over 21 million commercially available compounds using a variety of ChemAxon and in-house tools (and aggregated properties)…
Product group: IT platform toolkit

Keynote

May 28, 2013 - Presentation
The keynote speech of the European User Group Meeting is actually a rather informal talk. In 2013 our CEO, Alex Drijver and Oliver Wissdorf, Boehringer Ingelheim will discuss the largest …
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