Library

Merck Virtual Library (MVL): Deployment, Application and Future Enhancement

Sep 14, 2016 - Presentation
An update of MVL will be given with some observations obtained from its one-year long cloud deployment in terms of performance, robustness, cost, and admin effort required. An overview of…

JChem Engines

May 10, 2017 - Presentation
ChemAxon’s search and database technology includes our JChem Base tool and two cartridges: One running on Oracle, and the other on PostgreSQL. We usually refer to these products as the …

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…

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…

Chemical search and database technologies

May 24, 2016 - Presentation
ChemAxon’s search and database technology includes our JChem Base tool and two cartridges: One running on Oracle, the other one on PostgreSQL. We usually refer to these products as …

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…
pustelnik1

Compound Progression Workflow Process

Sep 25, 2012 - Presentation
Compound progression workflow process is a mechanism to track stage, status and actions of compounds within a project to streamline drug discovery operations. This is accomplished by prov…
Product group: IT platform toolkit
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 group: IT platform toolkit
matt2

Just Another Chemical Query (ChemQ) Tool or Not

Sep 26, 2012 - Presentation
Chemists across diverse industries have the need to perform structure searching for both public and proprietary chemical databases. We set out to build a web-based application that could…
Product group: IT platform toolkit
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…
skunkwerks

Web Based Screening Application that Accesses JChem Base via JChem Web Services

May 19, 2010 - Presentation
SkunkWerks used JChem to provide substructure and similarity searches across an existing Screening Library System. The solution was integrated with the existing RIA applications and Skunk…
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
01_Ian_Berry

Keynote

May 20, 2014 - Presentation
ChemAxon’s user group meeting (UGM) in 2014, Budapest started with a keynote, a talk between our CEO, Alex Drijver and Ian Berry, Manager, Informatics at Evotec, a contract research…
zhenbin

Chemistry Infrastructure Migration in Global Pharmaceutical Company: Concerns and Reality

Sep 25, 2012 - Presentation
Chemistry infrastructure is a crucial component in pharmaceutical R&D informatics. Because of complexity and interdependency of information systems, to migrate chemistry infrastructu…

JChem: Java Applets and Modules Supporting Chemical Database Handling from Web Browsers

Jan 25, 2000 - Publication
A Java based development tool for building portable chemical information systems is presented. The system contains applets for constructing web-based interfaces and classes that add struc…
Product group: IT platform toolkit
mattpustelnik

Development and Deployment of Reagent Logistics Solution Using JChem Base/Cartridge

Sep 27, 2011 - Presentation
Reagent logistics is a key process to enable drug discovery research. The information systems that facilitate this process allow scientists to identify, procure and track reagent samples.…
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…
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