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…

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…

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

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…

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…

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…

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…

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…

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…
libdesign in Plexus

Design of synthetically accessible virtual libraries with Plexus

Jul 10, 2014 - Presentation
Virtual enumeration of chemical reactions as part of virtual library design plays a pivotal role in designing potential drug molecules and generating new ideas. Reactor is the reaction en…

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…

Virtual synthesis and metabolism - new development

Sep 15, 2009 - Presentation
ChemAxon’s Reactor technology has recently been integrated in the Instant JChem platform providing an easy to use interface for Combichem library generation in databases. A new appl…
Products: Reactor, Metabolizer

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
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

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…

Virtual screening using active set dependent optimization of dissimilarity metrics

Sep 11, 2003 - Poster
The efficiency of virtual screening in drug discovery greatly depends on three factors: (1) pharmacophore point perception (2) representation of molecular structures with a descriptor, (3…