graphical user interface Archives - Pharmacelera | Pushing the limits of computational chemistry Fri, 17 Oct 2025 14:38:31 +0000 en-US hourly 1 https://wordpress.org/?v=6.9.4 https://pharmacelera.com/wp-content/uploads/2022/04/cropped-Linkedin-avatar-32x32.png graphical user interface Archives - Pharmacelera | Pushing the limits of computational chemistry 32 32 New release out – 2025.01 https://pharmacelera.com/blog/science/new-release-out-2025-01/ Mon, 10 Feb 2025 10:40:07 +0000 https://pharmacelera.com/?p=14818 We’re excited to announce the release of Pharmacelera’s 2025.01 software update!   What’s New in 2025.01?   🔹 Custom Ultra-Large Library Generation […]

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]]> We’re excited to announce the release of Pharmacelera’s 2025.01 software update!

 

What’s New in 2025.01?

 

🔹 Custom Ultra-Large Library Generation – The new exaScreen®-intra add-on allows you to generate exaScreen®-compatible libraries from your own internal Building Blocks and chemical reactions.

 

🔹 Advanced Filtering Options – PharmScreen® now supports enhanced substructure pattern matching, enabling more precise compound searches.

 

🔹 Boosted Performance & Scalability – Both PharmScreen® and exaScreen® now support processors with hundreds of threads, delivering significantly faster results.

 

🔹 Updated Screening Libraries – Our latest screening libraries now include:

  • Enamine Screening Collection
  • Molport
  • Enamine REAL Space (now featuring 70 billion compounds, screenable in under 7 hours, using less than 6 GB of storage).

🔹 Expanded File Format Support – Molecular field projections and QSAR model coefficients can now be exported in DX and GRD formats, ensuring compatibility with a wider range of visualizers.

 

🔹 PharmQSAR® Integration in MolXplore – You can now visualize PharmQSAR® models directly in MolXplore, making SAR analysis of QSAR coefficients more intuitive.

Request your license

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]]> New Graphical User Interface: MolXplore https://pharmacelera.com/blog/science/molxplore/ Thu, 11 Jan 2024 10:15:03 +0000 https://pharmacelera.com/?p=14413 For some computational and medicinal chemists, a good graphical user interface (GUI) is essential. It makes it easier to analyze, understand and […]

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Picture of Fernando Martin

Fernando Martin

Pre & Post Sales Manager

For some computational and medicinal chemists, a good graphical user interface (GUI) is essential. It makes it easier to analyze, understand and draw conclusions from results. And that is what MolXplore is: a novel and modern GUI that helps scientists visualize the potential compound candidates of a virtual screening campaign, analyze the results using the different options available, and draw the right conclusions about which compounds should be prioritized for further analysis, such as performing a docking campaign or directly purchasing the molecules for in vitro assays.

main page of molxplore animation

In this first version of MolXplore, scientists will be able to analyse the results of PharmScreen, our 3D ligand-based virtual screening software, by loading the results and analysing them according to different options, such as evaluating the similarity of the candidates with respect to the reference molecule, superimposing the molecular fields and the chemical structures, or filtering the compounds according to different physicochemical properties, …

Many ways to analyze your data

There are many ways to interact with your results in MolXplore:

  • Molecular viewer: Here you can evaluate different properties of your compounds, such as the molecular fields for 7 different properties, different physicochemical descriptors, the 2D representation of the molecule or overlay your compounds on the reference molecule. You will find different ways to represent your compounds, such as line, sticks or ball & stick.
  • Data table: This feature allows you to select, sort and filter the screened compounds based on various physicochemical properties. The table is synchronized with the molecular viewer to help you to make better decisions when selecting a compound as a candidate. The table also allows you also to group your compounds and download them in a single file.
  • Property plot: The plot feature will help you to gain a deeper understanding of your compounds, plotting two different properties at the same time, helping to understand, for example, how your compounds may cluster based on two different selected properties. The plot feature is synchronized with the data table as well as the viewer, completing the list of tools for extracting conclusions from your screening.
Property plot

The GUI is compatible with Linux and Windows, so you can analyze the results from any computer. MolXplore is included in your PharmScreen license. Request your license now!

Request your license

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