Author Archive

Nov

The headline is a bit misleading as it's not fingerprints of criminals, but chemical fingerprints. Chemical fingerprinting is a way of converting drawn molecules into streams of bits, 0 and 1's. An old fingerprint type are the MACCS keys, which was developed by former MDL as a fast way of do substructure screening in molecular databases. The public version comprises ...

Oct

Rdkit is a nice cheminformatics toolkit with python bindings. Wildcard Pharmaceutical Consulting have over the years used it a lot for a couple of different projects in Python Programming. However, RDKit strives to ensure that the molecules created makes chemical sense, which can be a show stopper when working with large ...

Oct

New Office Space

From 1st september Wildcard Pharmaceutical Consulting will get a new office space at Copenhagen Bio Science Park Cobis.dk.   Wildcard Pharmaceutical Consulting Copenhagen BioScience Park Ole Maaløes Vej 3 DK-2200 Copenhagen N

May

Molecular mechanics treats molecules as ball and spring systems using classical mechanical physics. Molecules are modeled as ”balls on springs”, and the total conformational energy are described as a sum of spring constants, torsional terms, vdWalls interaction, Couloumbic interactions etc. This collection of terms are known as a force field, and enables fast conformational ...

Oct

This example shows how to create a simple graphical user interface (GUI), using GUIDE and a Model-Controller-Viewer like organization (Figure 1). The example draws on the Simple GUI tutorial from the Mathworks documentation: http://www.mathworks.se/help/matlab/creating_guis/about-the-simple-guide-gui-example.html If unfamiliar with Guide and GUI developement, follow that tutorial first. The structure of the program is however ...