Providing a wide range of molecular informatics services. The mission of our computational services is to facilitate and advance drug discovery projects at any stage. This involves in silico techniques to enhance potency, selectivity and pharmacokinetic characteristics of individual molecules and libraries of molecules.

We offer world-class informatics, molecular modeling and QSAR expertise and have an experienced multidisciplinary team that offers unrivalled:

• Small molecule and macro-molecular modeling, including homology modeling
• Virtual docking and ligand-based virtual screening
• Bioinformatics and chemoinformatics compound selection techniques
• QSAR analysis

Benefits

We can deliver customized services ranging from focused in silico projects that link directly into an existing research program through to broad collaborations involving BioFocus DPI’s medicinal chemistry and biology services. BioFocus DPI’s proprietary innovative technologies provide clear advantages over the competition:

• Predictive chemogenomic technologies enable drug recognition characteristics of therapeutically important protein families, such as kinases, GPCRs and ion channels, even when 3D protein structure or activity data is unavailable.

• QSAR algorithms enable work with projects containing embedded activity data and uncover non-linear and cluster-based relationships between activity and molecular properties.
• State-of-the-art virtual docking tools combine published and proprietary scoring functions and post-processing tools enable an understanding of protein-ligand interactions that can enhance potency design.
• Web-based in silico ADMET prediction tools enable chemists to assess rapidly the critical properties of their preferred molecules and aid further design.
• Experience with in-depth data analysis, including both linear and non-linear QSAR methodologies, pharmacophore model development and virtual docking studies enables us to add value to our medicinal chemistry services.

Technologies

By combining commercial in silico modeling software with proprietary in-house technologies, we can provide effective and innovative solutions for many aspects of drug discovery that lack standard solutions. These proprietary computational technologies include:

Kinase Toolkit: Kinome Similarity Analysis predicts structure-activity relationships across related kinases and the 2D Roadmap model of the ATP and allosteric binding sites identifies key amino acids involved in the protein-inhibitor interactions enabling potency and selectivity optimization.

GPCR Toolkit: Thematic Analysis defines the drug recognition characteristics of a GPCR based upon the sequence. 2D and 3D logical map models of the 7TM domain provide a unique starting point for the generation of small molecule binding hypotheses.

Ion Channel Toolkit: Helical Domain Recognition Analysis correlates ion channel structure-activity relationships with protein sequence. Similar to the above toolkits, this technology is supported with the use of a 2D ion channel logical map.

StarDrop^TM: This powerful desktop optimization tool helps to drive effective medicinal chemistry strategies and select compounds across a project’s chemistry space for an optimal balance of properties. The StarDrop platform includes an industry leading validated suite of in silico ADME models allowing users to design virtual compounds with a balance of properties. 

Virtual Docking Toolkit: Refinery is a proprietary database driven platform for running and analyzing highthroughput virtual docking. Combined with state-of-the-art docking tools and proprietary scoring functions, this platform can be tuned to optimize hit enrichment for any required target for which high quality structure data is available.

Contact us to learn more about our computational technologies.

BioFocus®, Kinase Toolkit™, Kinome Similarity Analysis™, GPCR Toolkit™, Thematic Analysis™, Ion Channel Toolkit™, Helical Domain Recognition Analysis™ StarDrop™ and Refinery™ are trademarks of Galapagos NV and/or its affiliates