Ligand Design Using New Libraries Based on Experimental Conformations

02 Dec 2019

At DesertSci, our aim is to create innovative, new technologies for drug designers that lead directly to new small-molecule chemical candidates based on structure-based design, fragment scanning and unique chemical fragment entities.

We are pleased to announce  we have built new, more comprehensive fragment libraries that:
– expand into new regions of chemical space
– include targeted low molecular weight fragment libraries, and
– expand the chemical rules for fragment linking.

Specifically, the fragments in these expanded libraries have the experimental conformations observed in the x-ray structures of protein-ligand complexes, and the x-ray structures of small molecules.

We have enabled a much broader set of chemical rules for fragment linking by allowing chemical transformations to be defined using SMIRKS.  This has allowed for the linking low molecular weight fragments using Viper, our proprietary ligand design platform, whilst also linking these fragments based on known 3D conformations.

We are confident that our new fragment libraries and new linking rules will help researchers find novel synthetic candidates for medicinal chemistry research.

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