Author: György Pirok

Plexus Analysis

May 25, 2016 - Presentation
Plexus Analysis is a web-based data visualization and analytics software for all industries. It can receive data from Plexus Connect tables, from files and through its web service interfa…

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…
checker

Restoration of Molecular Artifacts: The new structure checker framework of Standardizer

May 20, 2010 - Presentation
Chemical structures sometimes contain various drawing errors and those originated from old databases often suffer from the limitations of the early technologies. Having no functions to ha…
reactor

Virtual reaction design for chemists

May 19, 2010 - Presentation
Library enumeration is a powerful way for the generation libraries containing loads of NON-synthesizable compounds. At least not on that planned synthetic route due to activation/deactiva…
Product: Reactor
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 …
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…
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…
chemicalterms

Chemical Terms - Functions for Cheminformatics

Aug 8, 2008 - Poster
Pharmaceutical research is not just about molecules, it is about realizable molecules having certain properties. The available set of computable properties is growing, each function usual…
gyorgy

Metabolizer and humans: this time it's personal

Sep 26, 2012 - Presentation
Metabolizer is a new product predicting the metabolites of drugs and other xenobiotics. Major metabolite prediction will be demonstrated with the help of the embedded human biotransformat…
Product: Metabolizer
metabolizer

Prediction of Xenobiotic Metabolism

May 29, 2013 - Presentation
Metabolizer is a new tool from ChemAxon to predict and rank the metabolites of drugs and xenobiotics. Metabolizer contains a built-in library of human biotransformation schemes which were…
Product: Metabolizer
oszlop

Virtual Screening Using Fingerprints Part II. Enhanced Search by Optimized Dissimilarity Metrics

Aug 15, 2003 - Poster
A large compound database is explored for structures that bare a similarity to a few given query structures, where the molecular similarity refers to the match of chemical, pharmacologica…
urea

JChem AnalogMaker: A software for generating targeted novel synthetically feasible lead molecules

Apr 1, 2004 - Poster
JChem AnalogMaker is a program for de novo design and lead optimization. It uses an evolutionary search algorithm to optimize fragment-built molecules against a user customizable goal fun…
api

Command line tools of ChemAxon: tips and tricks

Sep 16, 2009 - Presentation
ChemAxon offers a comprehensive API for programmers accessing all classes and functionalities of the JChem toolkit. Database developers often use SQL statements via the JChem Cartridge fo…
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…
gyorgy pirok

Majors and Minors

Sep 25, 2013 - Presentation
The Metabolizer software tool of ChemAxon predicts and ranks the metabolites of drugs and other xenobiotics. The knowledge base is stored in the form of biotransformation libraries which …
Product: Metabolizer
donor

Virtual Screening Using Fingerprints Part I. A Hybrid Approach to Pharmacophore Point Perception

Aug 15, 2003 - Poster
About 90% of drug targets cannot be crystallized. If the 3D structure of the active site is not available, a pharmacophore model is created. Such models are typically based on compounds t…
chemicalterms

Chemical Terms - Functions for Cheminformatics

Jun 5, 2008 - Poster
Pharmaceutical research is not just about molecules, it is about realizable molecules having certain properties. The available set of computable properties is growing, each function usual…
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