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.
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
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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…

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…

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…

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…

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…

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…
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…

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 …

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…

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…

No Electron Left Behind: A Rule-Based Expert System To Predict Chemical Reactions and Reaction Mechanisms

Aug 31, 2009 - Publication
Predicting the course and major products of arbitrary reactions is a fundamental problem in chemistry, one that chemists must address in a variety of tasks ranging from synthesis design t…

A novel computational strategy for the pK(a) estimation of drugs by non-linear regression of multiwavelength spectrophotometric pH-titration data exhibiting small spectral changes

Jul 20, 2007 - Publication
A new computational procedure for the protonation model building of a multiwavelength and multivariate spectra treatment is proposed for the special case of small changes in spectra. The …

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…

The thermodynamic dissociation constants of four non-steroidal anti-inflammatory drugs by the least-squares nonlinear regression of multiwavelength spectrophotometric pH-titration data

Aug 3, 2007 - Publication
The mixed dissociation constants of four non-steroidal anti-inflammatory drugs (NSAIDs) ibuprofen, diclofenac sodium, flurbiprofen and ketoprofen at various ionic strengths I of range 0.0…