Review of the XXV EFMC International Symposium on Medicinal Chemistry 2018

The September meeting of EFMC-IMCS was in the picturesque city of Ljubljana, nestled amongst the surrounding mountains, with its many bridges, hilltop castle and numerous riverside eateries. The good food, wines and beers alone would have made the visit worthwhile, but there was more than enough excellent science to keep us in the conference centre

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August 2018 newsletter

Investigating the SAR of XIAP ligands with Electrostatic Complementarity maps and scores In this case study, we used the Electrostatic Complementarity maps available in Flare to investigate the protein-ligand electrostatic interactions and the SAR of a set of inhibitors of the X-linked IAP (XIAP)-caspase protein-protein interaction. Electrostatic Complementarity scores calculated with Flare were used to

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Modeling ‘big’: Applying the XED force field to biologics

Cresset is well known for powerful and accurate ligand-centric modeling, and Flare has established our methods for protein-ligand interactions. Work on GPCR modeling and viruses demonstrates the effectiveness and potential of Cresset technology for protein-protein interactions. Here I discuss the successes and challenges of modeling ‘big’ – applying Cresset’s XED force field to biologics. Adventures

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Investigating the SAR of XIAP ligands with Electrostatic Complementarity maps and scores

Abstract Electrostatic Complementarity™ maps implemented in Flare™,1 Cresset’s structure-based design application, were used to investigate the protein-ligand electrostatic interactions and the Structure-Activity Relationship (SAR) of a small set of inhibitors of the X-linked IAP (XIAP)-caspase protein-protein interaction. A good correlation was also obtained between XIAP-BIR3 affinity and the Electrostatic Complementarity scores for the same data

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Rapid and accessible in silico macrocycle design

Abstract Macrocyclization of pharmaceutical compounds plays an increasing role in drug discovery. Macrocycles can provide several advantages such as favorable drug-like properties, increased selectivity and improved binding affinity. The assessment of potential macrocyclizations is a challenging computational problem. Linkers should be synthetically feasible, not too flexible, have a sensible conformation and be pharmacophorically compatible with

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Outstanding new 3D graphics in Spark 10.5.5

A new patch level release of Spark™, our scaffold hopping and bioisostere replacement application, is now available for download by all Spark users. Spark 10.5.5 includes considerable improvements to the look and feel, rendering and performance of the graphics of the 3D window. Figure 1. Improved 3D graphics in Spark 10.5.5. Spark 10.5.5 also includes

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Parkinson’s Virtual Biotech secures further funding for novel gene transcription modulators project

Following excellent progress in this drug discovery project that we announced in March, I am delighted that our unique software, virtual screening capabilities and highly experienced team have contributed to Parkinson’s UK securing further funding for the novel gene transcription modulators collaboration we are working on along with Selcia. We look forward to continuing to deliver molecular

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July 2018 newsletter

Launch of Cresset Python extensions for Flare Python scripts that extend the functionality of FlareTM, our structure-based design platform, are now available for download from GitLab. This includes scripts written by Cresset that extend the functionality of Flare, scripts that use pyflare to create command line workflows and example scripts for developers. Flare V2 keyboard

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Launch of Cresset Python extensions for Flare

We have launched three new repositories for Python scripts that extend the functionality of FlareTM, our structure-based design platform. These new repositories are available to all Flare users free of charge. Last month, Paolo Tosco, explained the advantages and opportunities offered by the Flare Python API to computational chemists and developers. But what if you

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June 2018 newsletter

Flare V2 released: New science and functionality Giovanna Tedesco introduces the new science and functionality in Flare V2, including: Electrostatic ComplementarityTM, enhanced protein surface coloring, ensemble docking, enhanced ligand-design functionality, Python API. Flare API: A new playground for computational chemists and developers The Python API in Flare enables both high-level access to scientific functionality with

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