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…

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 …

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…
day02_snapshot_Thierry_Kogej_02

Increase compound collection value and diversity through collaborations, partnerships, and open-innovation

May 20, 2015 - Presentation
Pharmaceutical R&D is facing increasing pressure such as rising operational costs, depleted pipelines and patent expiries. In this environment, it is crucial to improve R&D pro…
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
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…
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…
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…

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
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

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…
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
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…
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
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…
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
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