Author: Miklós Vargyas

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…
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…
lib

Maximum Common Substructure Based Hierarchical Clustering

Jun 5, 2008 - Poster
Clustering chemical structures is a widely used method in various phases of the drug discovery process. Possible applications range from clustering virtual hit sets consisting of 1000’s…
mcs

Maximum Common Substructure Based Hierarchical Clustering

Aug 8, 2008 - Poster
Clustering chemical structures is a widely used method in various phases of the drug discovery process. Possible applications range from clustering virtual hit sets consisting of 1000’s…
Authors: , et al ()
Product: JKlustor
vargyas

Chemaxon in 3D

Sep 16, 2009 - Presentation
Conventional ChemAxon technologies focus on bare topological features of molecules and ChemAxon have been recognised as a 2-dimensional company that provides cheminformatics tools. Yet, C…
Product: Screen
jklustor

The New JKlustor Suite

Sep 16, 2009 - Presentation
JKlustor, ChemAxon’s first package providing capabilities beyond core cheminformatics has been intensively developed in the past few years. Diverse problems ranging form the crude …
Product: JKlustor
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 …
mspace

Web-enabled visualization of chemical structures

Aug 11, 2005 - Poster
An ever increasing number of molecular structure visualizaton tools are being developed by cheminformatics companies, academic research labs and recently by the open source community. Man…
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…
mico

Why JChem breaks the sausage principle

May 28, 2013 - Presentation
Why was it a good choice when you decided to buy and deploy JChem Base or the JChem Oracle Cartridge? Why should you do that if you have not decided yet? And why should you stay with it f…
jklustor

Maximum Common Substructure Based Hierarchical Clustering

Sep 14, 2006 - Poster
Clustering chemical structures is a widely used method in various phases of the drug discovery process. Possible applications range from clustering virtual hit sets consisting of 1000’s…
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…
drama

Drug Discovery Drama

May 20, 2010 - Presentation
Four scientists muddy their paws in early phase drug discovery. Bravely our heroes apply ChemAxon’s discovery tools in their challenge. Will they succeed? Will you? All-star toolkit…
space

MarvinSpace: molecule visualisation application and toolkit

Mar 16, 2006 - Poster
An ever increasing number of molecular structure visualization tools are being developed by cheminformatics companies, academic research labs and recently by the open source community. Ma…
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…
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…
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