Macromolecular Structure Notation, Editing and Registration

Sep 16, 2009 - Presentation
While many software systems exist for small molecule structure representation, drawing and registration and are widely used by biotech/pharmaceutical companies in small molecule drug disc…

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…

3D visualization for medicinal chemists

May 28, 2013 - Presentation
A typical medicinal chemist research scenario involves more and more 3D molecular modelling. Current components utilized in visualization and manipulation of experimetal X-ray structures …

Web-enabled visualization of chemical structures

Aug 11, 2005 - Poster
An ever increasing number of molecular structure visualizaton tools are being developed by cheminformatics companies, academic research labs and recently by the open source community. Man…

Marvin new features and future plans

Sep 15, 2009 - Presentation
Since the last US UGM several new features have been developed in Marvin, and many more are under development. This presentation will summarize these features, and most of them will be de…

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…

CHARMMing: A New, Flexible Web Portal for CHARMM

Aug 13, 2008 - Publication
A new web portal for the CHARMM macromolecular modeling package, CHARMMing (CHARMM interface and graphics,, is presented. This tool provides a user-friendly inte…

JChem Extensions

May 20, 2010 - Presentation
JChem Extensions that offers a set of new KNIME nodes with which users can easily build their own workflows and data mining applications for working with chemical data. Infocom has been d…

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 …

PBEQ-Solver for online visualization of electrostatic potential of biomolecules

May 7, 2008 - Publication
PBEQ-Solver provides a web-based graphical user interface to read biomolecular structures, solve the Poisson-Boltzmann (PB) equations and interactively visualize the electrostatic potenti…

Software news and updates - CHARNIM-GUI: A web-based grraphical user interface for CHARMM

Mar 19, 2008 - Publication
CHARMM is an academic research program used widely for macromolecular mechanics and dynamics with versatile analysis and manipulation tools of atomic coordinates and dynamics trajectories…

pH-dependent Topological Fuzzy Pharmacophore Triplets

Jun 8, 2006 - Presentation
This presentation introduces a novel tricentric pharmacophore descriptor – topological (2D) Fuzzy Pharmacophore Triplets, 2D-FPT, featuring several key improvements with respect to stat…

Structure visualization with MarvinSpace

Jun 7, 2006 - Presentation
Overview the main features of MarvinSpace: – representation of molecules – molecular surfaces – surface coloring by property mapping – handling complexes and ligan…

Sketching, viewing and predicting properties with Marvin: features, tips and tricks

Aug 8, 2008 - Presentation
This general presentation on Marvin will summarize the features, and detail the latest additions and improvements. The most important and newest features will be demonstrated, providing t…

Marvin - What's new

Jun 7, 2006 - Presentation
The most important new features implemented in Marvin and the Marvin API since the last UGM will presented. Main topics will be: New GUI features (atom set customization, styles and mult…

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…

MarvinSpace - pre-product demonstration

May 20, 2005 - Presentation
Key Topic: New product feature demonstration and discussion. Additional resources Current test site here: /shared/MarvinSpace/index.html

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…
Product group: Discovery toolkit

Overview of Structural Bioinformatics - Chapter 2 in Bioinformatics technologies book

Jan 1, 2005 - Publication
ChemAxon was cited in the Bioinformatics technologies, in the 2.4.5 chapter in Protein-Ligand interactions (Page 36). Introduction of the major chapter: Secondary resources are value-adde…
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