Author: Gábor Imre

capture

Escape from 'availability bias' in compound design

Jun 12, 2017 - Poster
Small molecule design is an information demanding activity, since all relevant knowledge is to be accessible within a single space and requires synchronized application of computational m…

MadFast Similarity Search

May 10, 2017 - Presentation
MadFast is a new innovative product for blazing fast in-memory similarity searches of large chemical sets – processing compound sets with hundreds of millions of sizes. This presentatio…
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Product: MadFast Search
Fragments Conference 2017 poster

Similarity implicated exploration of the fragment galaxy

Mar 8, 2017 - Poster
Fragment space is a marginal subgroup of the druggable universe of chemical entities considering its population. However, it spans astonishingly high number of structures. GDB-13, the lar…

ChemAxon's MadFast Similarity Search

Sep 14, 2016 - Presentation
MadFast is an ongoing development effort to provide useful tools for similarity based search, overlap analysis and clustering. I would like to give a short introduction on the current sta…
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Product: MadFast Search

Ultra MadFast Chemical Similarity Search Tool

Mar 29, 2017 - Webinar
MadFast is a new innovative product for blazing fast in-memory similarity searches of large chemical sets – processing compound sets with hundreds of millions of sizes. During the M…
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Product: MadFast Search
adriánposter

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

May 28, 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…
cos

Molecules from the Minkowsky Space

Jun 29, 2003 - Poster
In the field of computational chemistry it is usual to have only a partial set of structural information about compounds, like the connectivity or the formula. Individual studies can easi…
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. (…
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…
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…
imregabor

3D structure prediction and conformational analysis

Jun 9, 2005 - Poster
Numerous theoretical method in the field of computational chemistry falls back on the availability of 3D structural information about compounds. Determining molecular structure without hu…
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…

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…

Molecules from the Minkowski space: an approach to building 3D molecular structures

Sep 28, 2003 - Publication
” In the field of computational chemistry it is usual to have only a partial set of structural information about compounds, like the connectivity or the formula. Individual studies …
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…
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Product: Screen
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…