DISCNGINE BLOG

Insights on drug discovery trends, events, product updates, use cases, tech workflows, customer stories, and life at Discngine.

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Products, Tech Malak Ftouhi Products, Tech Malak Ftouhi

Designing with novelty: why considering Structure-Activity Relationship alongside patent disclosures matters

During lead optimization, SAR analysis drives compound design, while patent data provides context on prior art. These perspectives are often reviewed separately, making early decisions harder. This article looks at how bringing them together in a single workflow with tools such as Discngine Ideation Analytics, reduces rework and guides more confident design choices.

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Products Méliné Simsir Products Méliné Simsir

Visualize your chemical space by connecting KNIME and TIBCO Spotfire®: Introduction to the SWAK

Introducing the Spotfire Web Application for KNIME (a.k.a. SWAK), a Discngine-built connector between two widely used tools in data analysis: KNIME and TIBCO Spotfire®.

Méliné is showing how simple it is to visualize a dataset’s chemical space by building a KNIME workflow projecting the dataset onto the chemical space, before visualizing it efficiently with TIBCO Spotfire® through the SWAK!

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Products Marija Martini Products Marija Martini

Structure-based lead optimization of a PROTAC small-molecule in the BRD4-CRBN complex

The purpose of this article is to illustrate how to apply some of 3decision’s features in scientific research. For this use case, the 3decision Subpocket Similarity Search is used to suggest modifications for the optimization of a small- molecule PROTAC. The Protein-Ligand interaction coloring by statistics is then used to evaluate docking poses of new compounds. The bromodomain-containing protein 4 – cereblon complex (BRD4-CBRN) and its degrader dBET23 are used as an example.

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Products Marija Martini Products Marija Martini

What's new in 3decision® 2021.1?

The updated 3decision® version has some important new features for cross-team collaboration and structure-based drug design project management. A lot of improvements are made on the structure visualization UI as well.

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