Author: Adrián Kalászi

cluster

Clustering of Small Molecules Based on Similarity Scores From Flexible 3D Alignment

Feb 15, 2013 - Poster
There are several approaches for clustering chemical structures. Among these, the structure-based methods and techniques using classical 2D descriptors (e.g. chemical fingerprints or ECFP…
screen3d

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. (…
ccdc

Flexible 3D alignment and its application in virtual screening

Aug 30, 2009 - Poster
Tackling the conformational flexibility of molecular structures is an innate challenge in most molecular modeling applications ranging from pharmacophore elucidation to virtual screening.…
Authors: , et al ()
Product: Screen
mico

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. (…
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…
fragments

Advanced Automatic Generation of 3D Molecular Structures

Aug 31, 2006 - Poster
Numerous theoretical methods in the field of computational chemistry fall back on the availability of 3D structures of compounds. Determining molecular structure without human interaction…
qsar pic

Clustering Using Flexible 3D Alignment Based Similarity

Nov 8, 2012 - Poster
There are several approaches to cluster chemical structures. Classical 2D descriptor (for example chemical fingerprints or ECFP) and structure based methods are the most widely spread. Co…

Parameter-free linear relationship (PFLR) and its application to 3D QSAR

Nov 27, 2007 - Publication
The linear relationship is still the most important tool for establishing connection between correlating features, properties. The name “parameter-free linear relationship” (PFLR) sta…

Identification of the bioactive conformation for mucin epitope peptides

Aug 29, 2007 - Publication
” Most of the drug molecules exhibit their biological activity through binding to the target protein. When the 3D structure of the binding site is unknown, pure ligand-based approac…
3d

ChemAxon in 3D

Jun 3, 2009 - Presentation
Conventional ChemAxon technologies focus on bare topological features of molecules and ChemAxon has been recognised as a 2-dimensional company that provides cheminformatics tools. Yet, Ch…

Screen GUI sneak peek

May 16, 2013 - Tutorial
Get a sneak peek into the current state of the Disco toolbox prototype development as of May 2013. Conceptual user interaction design for property space visualization, snapshot management…
Author: ()
Product: Screen
alignment

Alignment to an inhibitor in MarvinSpace

Jun 20, 2011 - Tutorial
Alignment of a molecule to a thrombin inhibitor (1DWC) with MarvinSpace. 3d coordinates of the molecule to align is generated automatically if there was none found. The conformation of th…
3d

Advanced Automatic Generation of 3D Molecular Structures

Jun 14, 2007 - Poster
The efficiency of 3D structure based HTS (high throughput screening) tools also can be enhanced by employing conformational analysis to yield multiple valid structures. Our approach utili…