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…

Flexible alignment in 3D & applications presented at ACS Fall meeting, Boston, 2010

Sep 10, 2010 - Presentation
Fully flexible 3D alignment method without the need for sampling the conformational space is presented. This approach offers advantages over methods that rely on multiple conformations. (…

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…

Ligand based virtual screening using Screen3D

May 18, 2011 - Poster
Fully flexible 3D alignment method without the need for sampling the conformational space is presented. This approach offers advantages over methods that rely on multiple conformations. (…

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…

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…

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…

Working with IUPAC names using ChemAxon tools

Aug 21, 2008 - Poster
Chemical names constitute a widely used and convenient way to characterize compounds. Historically, useful compounds have been assigned common names, like toluene. Systematic ways to assi…

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…

Drug Discovery in the sandbox

Sep 15, 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…

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…

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…

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…

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

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

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…