Library

sayle

Efficient simultaneous matching of multiple SMARTS using the ChemAxon toolkits

Sep 28, 2011 - Presentation
The use of SMARTS patterns for pattern matching has become ubiquitous in cheminformatics, and efficient implementations exist for identifying one or more instances of a user-defined subst…
D2_06_Alfonso_Pozzan

Expanding the scope of “literature data” with document to structure tools

May 21, 2014 - Presentation
Data associated to chemical structures reported in literature are very important in drug design as they expand the scope of in-house generated knowledge. Public and commercially available…
api

Command line tools of ChemAxon: tips and tricks

Sep 16, 2009 - Presentation
ChemAxon offers a comprehensive API for programmers accessing all classes and functionalities of the JChem toolkit. Database developers often use SQL statements via the JChem Cartridge fo…
aleksander

Computational toxicology – in silico assessment of the hERG channel inhibition potential for the early drug cardiotoxicity testing

May 18, 2011 - Presentation
Introduction – Acquired long QT syndrome (LQTS) can lead to fatal ventricular arrhythmia and one of the most common reasons for developing LQTS seen in clinical settings as Torsade …
virtuadrug

DockingServer: GUI-based molecular docking on the web using Chemaxon tools

May 7, 2008 - Presentation
DockingServer (www.dockingserver.com) is an internet service developed by Virtua Drug Ltd that calculates the site, geometry and energy of small molecules interacting with proteins. It of…
corina

Automatic generation of 3D structures and conformers of molecules in Marvin - Clean/3D

May 20, 2005 - Presentation
Key topics: The method in a nutshell Using Clean/3D menu from the MSketch/MView GUI Batch processing via MolConvert Runtime parameters, special tricks Examples Additional resources Chem…

Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry

Mar 27, 2007 - Publication
Background Structure elucidation of unknown small molecules by mass spectrometry is a challenge despite advances in instrumentation. The first crucial step is to obtain correct elemental …
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