Author: Szilárd Dóránt

Making “Real” Molecules in Virtual Space

Jan 13, 2006 - Publication
Predicting “realistic” compounds of given chemical reactions with virtual synthesis tools usually requires the manual intervention of experienced chemists in the enumeration p…
cartarchitecture

JChem Cartridge: Cheminformatics Platform for Oracle

Mar 16, 2006 - Poster
JChem Cartridge adds chemical knowledge to the Oracle platform. Data can be searched by structure, substructure and similarity criteria through extending Oracle’s native SQL languag…
pipeline

Pipeline Pilot Integration

May 19, 2010 - Presentation
The presentation covers the new features and recent improvements of the “ChemAxon for Pipeline Pilot” component collection, as well as our plans for future development.
virtualsynthesis

Virtual synthesis with “smart” reactions

Nov 15, 2003 - Poster
Modeling chemical structures is a scientifically well grounded area, proving it’s self in theory as well as in practice. However, there are many traps on the road to virtual reaction pr…
novel

A Novel Approach to Modeling Molecular Transformations and its Various Applications

Aug 15, 2003 - Poster
With the advent of high throughput screening and combinatorial chemistry computer assisted chemistry plays an important role in selecting and designing new drug candidates. Pharmaceutical…
pipeline

Pipeline Pilot Integration

Sep 16, 2009 - Presentation
The presentation covers some of the new features and recent improvements of the ‘ChemAxon for Pipeline Pilot’ component collection, as well as our plans for future development.
markushh

Representation, searching & enumeration of Markush structures - from molecules towards patents - 2009 update

Aug 31, 2009 - Poster
Cheminformatics systems usually focus primarily on handling specific molecules and reactions. However, Markush structures are also indispensable in various areas, like combinatorial libra…
standard

Standardizer - Molecular Cosmetics for Chemoinformatics

Jun 14, 2007 - Poster
A chemical compound can appear in various forms and its graphical representation often depends on the taste of the chemist. These variants are usually represented with different graphs in…
oracle

JChem Cartridge: Cheminformatics Platform for Oracle

Jun 14, 2007 - Poster
JChem Cartridge adds chemical knowledge to the Oracle platform. Data can be searched by structure, substructure and similarity criteria through extending Oracle’s native SQL languag…
ct

Making real molecules in virtual space

Mar 15, 2005 - Poster
The computational description of chemical structures is a well established area. The field of synthetic chemistry, however, still does not have adequate software tools, since preparative …
reactor

How can generic reactions be specific? Virtual synthesis with “smart” reactions.

Apr 1, 2004 - Poster
High throughput screening initiated a new gold-rush in drug discovery. Although the reef of combinatorial chemistry has enriched the pharmaceutical industry with many new biologically act…
markush

Representation, searching and enumeration of Markush structures - from molecules towards patents

Jun 5, 2008 - Poster
Cheminformatics systems usually focus primarily on handling specific molecules and reactions. However, Markush structures are also indispensable in various areas, like combinatorial libra…
dubnium

Standardizer - Molecular Cosmetics for Chemoinformatics

Jul 15, 2006 - Poster
A chemical compound can appear in various forms and its graphical representation often depends on the taste of the chemist. These variants are usually represented with different graphs in…
jchem

Building on JChemBase

Jun 8, 2006 - Presentation
The workshop will cover various aspects of JChem Base integration, including: – Explaining the structure of JChem Base applications – Memory considerations – Performanc…
base

JChem Base - structure database engine

May 19, 2005 - Presentation
Key topics: concept, structural overview data fields fingerprints custom standardization duplicate filtering / hash code cache / smiles compression administration search modes, examples …
pp

What's new for Pipeline Pilot

Mar 7, 2008 - Presentation
Pipeline Pilot solutions are based around a powerful client-server platform that lets you construct workflows by graphically combining components for data retrieval, filtering, analysis, …
beautification

Standardizer - Molecular Cosmetics for Chemoinformatics

Jun 1, 2006 - Presentation
The Standardizer is a customizable chemical structure conversion tool that was developed by the ChemAxon. This presentation gives a thorough overview about this tool. The introduction of …
lego

What is Marvin and how to..?

May 19, 2005 - Presentation
Key topics: Marvin Beans or Marvin Applets Compatibility Drawing structures and reactions, designing queries Stereochemistry File import/export Display options Chemical features Integrat…
pipeline

Pipelining ChemAxon

May 7, 2008 - Presentation
As a recent change in the ChemAxon – SciTegic collaboration, ChemAxon took over the responsibility for developing the ChemAxon Pipeline Pilot component collection with continued act…
workshop

Fine tuning JChem Cartridge

Jun 8, 2006 - Presentation
Granting user privileges – one example with JChem tables, one with regular structure tables Performance – Rearranging queries to use filter queries and/or composite queries &…
protocol

Pipelining ChemAxon

Dec 12, 2008 - Presentation
This presentation gives a thorough overview about the component collection that allows you to get access to all ChemAxon tools from Pipeline Pilot. In the introduction part the basic quic…
Authors: , et al ()
Product: Pipeline Pilot
advancedsearch

Advanced Structural Search Using ChemAxon Tools

Mar 16, 2005 - Presentation
Molecular search techniques are invaluable tools in all cheminformatics systems including rational drug design, compound registration systems and laboratory information management systems…
screen

Screening a Virtual Compound Space

Jul 2, 2004 - Presentation
From virtual screening to de novo drug design, there is a wide spectrum of tools available for computer aided drug discovery. The methods developed have their strengths as well as their w…
enumeration

Markush structures – From molecules towards patents 2009 ICIC presentation

Oct 30, 2009 - Presentation
Cheminformatics systems usually focus primarily on handling specific molecules and reactions. However, Markush structures are also indispensable in various areas, like combinatorial libra…
iupacpipe

Pipeline Pilot Integration

Jun 3, 2009 - Presentation
The presentation covers some of the new features and recent improvements of the ‘ChemAxon for Pipeline Pilot’ component collection, as well as our plans for future development.
standardizer

Advanced Structural Search Using ChemAxon Tools

Nov 19, 2004 - Presentation
The molecular search techniques represent an extremely wide range of solutions in all cheminformatics systems. This presentation starts with highlighting some crucial examples of applicat…