SPrime: Computational Chemistry Application and Framework for Drug Discovery

Sep 15, 2009 - Presentation
We have designed SPrime (System for Predictive In-silico Method) – a new computational chemistry application and framework for drug discovery. It enables scientists to design librar…

The challenges of loading chemical supplier catalogues

May 20, 2010 - Presentation
We will describe the “fun” we are having creating rules and workflows to tidy up the data from chemical supplier catalogues for our compound sourcing database.

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…
xin zhang

A chemistry friendly system integrating drug design tools and a consistent visual interface

Sep 26, 2014 - Presentation
Drug discovery today is challenging with metabolism and toxicity playing key roles. Here we present a web based system
Author: ()
efi hoffmann

Classic and New Flavors in Marvin

Sep 24, 2013 - Presentation
Marvin is the chemical drawing and visualization package of ChemAxon. In this presentation we will introduce a new member of Marvin package: Marvin for JavaScript, an easily integrable we…

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…

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…

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…

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…

Chemical library design: Conception and development of a web-based application

May 28, 2013 - Poster
In chemical biology, designing libraries for the screening of chemicals is a big challenge for the pharmaceutical industry and for academic institutions. Additionally, detailed informatio…

Microbial Pathway Prediction: A Functional Group Approach

Apr 4, 2003 - Publication
We have developed a system to predict microbial catabolism, using the University of Minnesota Biocatalysis/Biodegradation Database (UM-BBD, as a knowledge base.…

pKa Prediction from “Quantum Chemical Topology” Descriptors

Jul 24, 2009 - Publication
Knowing the pKa of a compound gives insight into many properties relevant to many industries, in particular the pharmaceutical industry during drug development processes. In light of this…

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…

Finding Key Members in Compound Libraries by Analyzing Networks of Molecules Assembled by Structural Similarity

Oct 30, 2009 - Publication
Characterization of chemical libraries is an essential task in everyday chemoinformatics practice. This study describes some potential uses of network visualization and analysis methods t…

Software platform virtualization in chemistry research and university teaching

Nov 16, 2009 - Publication
Background Modern chemistry laboratories operate with a wide range of software applications under different operating systems, such as Windows, LINUX or Mac OS X. Instead of installing so…

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

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

Seurat: A Tool for navigating SAR

May 20, 2005 - Presentation
SEURAT is a tool used by biologists, chemists and preclinical groups at Celera for exploring SAR. It provides an intuitive and flexible interface for data retrieval (including crystal str…

Prediction of pH-Dependent Aqueous Solubility of Druglike Molecules

Nov 7, 2006 - Publication
In the present work, the Henderson-Hasselbalch (HH) equation has been employed for the development of a tool for the prediction of pH-dependent aqueous solubility of drugs and drug candid…