Molexus is a Danish company developing novel high-quality drug discovery and data analysis software.

Molexus is founded by René Thomsen and Mikael Christensen – former co-founders of Molegro. Molexus has acquired the commercial rights to distribute and continue development of Molegro’s flagship products: Molegro Virtual Docker and Molegro Data Modeller.

The foundation for Molegro Virtual Docker was formed based on research done by René Thomsen, PhD, who introduced a class of genetic algorithms – differential evolution – to the field of molecular docking. By mimicking the natural selection process, it became possible to solve problems more efficient and accurate than previous methods.

Since then, the software solutions offered by Molegro and now Molexus have been extended to cover new methods and new application areas, such as small molecule alignment and molecular descriptors. We combine methods from computational chemistry with novel methods from the field of machine learning, such as neural networks and support vector machines.

We believe the graphical user interface plays a very important part in making computational drug design techniques usable. Being able to visually inspect compounds and their interactions in Molegro Virtual Docker, or to visualize the high-dimensional structure of a data set in Molegro Data Modeller is vital to obtaining an understanding of the problem at hand. For high-throughput virtual screening, we provide a special GPU accelerated docking algorithm and our software integrates with the KNIME workflow system.