Library

ChemAxon MarvinJS sketcher integration in Discngine Decision

May 10, 2017 - Presentation
Discngine Decision is a scientific support platform used to combine and interpret experimental results and speed up decision-making processes. Discngine Decision can gather and analyze da…

Does a 3D shape based method differ from a molecular descriptor based similarity in its ability to predict biological activity?

May 10, 2017 - Presentation
Similarity of molecular structures is data-set dependent. The DTP’s NC60 panel is a collection of 60 cancerous cell lines maintained by the National Cancer Institute (NCI). Since 1990 t…

Finland's national matriculation exams go electronic

May 10, 2017 - Presentation
Finnish matriculation examination is the easiest way to apply to the universities. The students usually take the test on their 12th school year. Since 2016 the exam has been carried out e…

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 …

MarvinSketch in publication

May 25, 2016 - Presentation
MarvinSketch allows users to quickly draw molecules through basic functions on the GUI to advanced functionalities. This talk will focus to the many useful features added to help the chem…
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
pfizer

Macromolecular Structure Notation, Editing and Registration

Sep 16, 2009 - Presentation
While many software systems exist for small molecule structure representation, drawing and registration and are widely used by biotech/pharmaceutical companies in small molecule drug disc…

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…
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…
heike

Marvin 5.4 – A new generation of structure indexing at Elsevier

May 18, 2011 - Presentation
Reaxys is a workflow solution which combines reaction and substance search in organic, organometallic and inorganic chemistry. In order to provide the broad variety of compound data for t…
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…
ijcevotec

The challenges of loading chemical supplier catalogues

May 20, 2010 - Presentation
We will describe the “fun” we are having creating rules and workflows to tidy up the data from chemical supplier catalogues for our compound sourcing database.
xin zhang

A chemistry friendly system integrating drug design tools and a consistent visual interface

Sep 26, 2014 - Presentation
Drug discovery today is challenging with metabolism and toxicity playing key roles. Here we present a web based system
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bi1

Large and smaller - how to approach a relationship to get the best results

May 20, 2014 - Presentation
Two partners: ChemAxon and Boehringer Ingelheim One goal: Migrating the ISIS platform to ChemAxon tools And 1000 differences The decision to migrate to ChemAxon doesn’t just include…
lilly

SPrime: Computational Chemistry Application and Framework for Drug Discovery

Sep 15, 2009 - Presentation
We have designed SPrime (System for Predictive In-silico Method) – a new computational chemistry application and framework for drug discovery. It enables scientists to design librar…
evotttt

Integrating JChem and Marvin with an ELN

May 19, 2010 - Presentation
We will describe how we (well Contur) are using Marvin & Reactor in their ELN and how we are using JChem Cartridge to link it to our compound sourcing database so searches can be don…
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…
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