Author: József Szegezdi

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…
tautomer

Tautomer generation. pKa based dominance conditions for generating dominant tautomers

Aug 23, 2007 - Poster
The ChemAxon added a new Calculator Plugin to the Marvin and JChem product families in 2007 to generate the tautomeric structures of a molecule. The new functionalities offer a wide range…
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…
pka

A method for calculating the pKa values of small and large molecules

Jun 14, 2007 - Poster
A method was developed for predicting of the aqueous ionization constants (pK ) of organic molecules. The method is a based on empirically calculated physico-chemical parameters that are …
dissociation

Prediction of dissociation constant using microconstants

Apr 1, 2004 - Poster
A new method for predicting the aqueous ionization constants (pKa) of organic molecules has been developed in 2004. The method is based mainly on empirically calculated partial charges. H…
prediction

Prediction of distribution coefficient using microconstants

Apr 1, 2004 - Poster
A new method has been developed for predicting the octanolwater distribution coefficient of organic molecules. The prediction of log based on empirically calculated micro ionization const…
phwindow

A method for calculating the pKa values of small and large molecules

Mar 29, 2007 - Poster
A method was developed for predicting of the aqueous ionization constants (pKa) of organic molecules. The method is a based on empirically calculated physico-chemical parameters that are …
szegezdiposter

Prediction of distribution of microspecies as function of the pH and its application for modeling of gallium complexing behaviour

May 28, 2013 - Poster
Polyprotic acids are ionized in aqueous solution in a wide pH range. The distribution of the ionized species is a multimodal function of the solution pH. Most of the physical-chemical mod…
logpka

pKa and logP property prediction and training

Apr 18, 2012 - Presentation
This presentation gives an overview about ChemAxon’s pKa and logP predicting technology. On the slides you’ll see the available Graphical User Interfaces for ChemAxon’s Phys…
propcalc

Chemical Terms, a Language for Cheminformatics

Mar 29, 2007 - Presentation
This presentation gives an overall understanding about ChemAxon’s Chemical Terms which is a simple but extensible language, a general interface to combine chemical functions for var…
scheme

New Way of Mono-BOC Protection of Diamines

Feb 27, 2003 - Poster
The calculated pKa values could serve good interpretation for the selective reaction of different diamines in acidic medium. Summarizing the basic requirement for mono protection is 5 dif…

Structure based predictions - new Plugins

Jun 7, 2006 - Presentation
This presentation demonstrates the new calculator plugins developed during the last year: – tautomer, resonant structure, and stereoisomer generation, – conformer generation,…
calcpack

Working with and implementing your own Calculator Plugins

Jun 7, 2006 - Presentation
We are presenting a JSP application accessing Calculator Plugins. Plugins with parametrization are specified in a dynamically extendable HTML table. Input molecules are loaded through a M…
pka

Training pKa and logP prediction

Jun 4, 2009 - Presentation
pKa and logP prediction methods are based only on a limited number of molecule types in the training set. The accuracy of these models is not always satisfactory. Practically, in most cas…