Software & Tools

ANDROMEDA

ANDROMEDA : a drug discovery library software that unifies laboratory data with computational drug discovery

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SATELLiTES

Take your synthon-based ligand discovery to infinity and beyond ! SATELLiTES is an open-source software designed to facilitate chemical space exploration and aid in the discovery of new hit compounds, starting from a specific two-reagents or three-components chemical reaction encoded in SMARTS format and a list of commercially available or ready-to-use compatible synthons. SATELLiTES is based on the hierarchical combinatorial approaches of synthon-based drug discovery, that can enable the fast exploration of ultra-large chemical libraries.

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SINAPs

As long as the structural study of molecular mechanisms requires multiple molecular dynamics reflecting contrasted bioactive states, the subsequent analysis of molecular interaction networks remains a bottleneck to be fairly treated and requires a user-friendly 3D view of key interactions. Structural Interaction Network Analysis Protocols (SINAPs) is a proprietary python tool developed to (i) quickly solve key interactions able to distinguish two protein states, either from two sets of molecular dynamics simulations or from two crystallographic structures, and (ii) render a user-friendly 3D view of these key interactions through a plugin of UCSF Chimera, one of the most popular open-source viewing software for biomolecular systems.

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SINAPs v2

Currently in development

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Pan-Canadian Chemical Library

Computationally screening chemical libraries to discover molecules with desired properties is a common technique used in early-stage drug discovery. Recent progress in the field now enables the efficient exploration of billions of molecules within days or hours, but this exploration remains confined within the boundaries of the accessible chemistry space. While the number of commercially available compounds grows rapidly, it remains a limited subset of all druglike small molecules that could be synthesized. Here, we present a workflow where chemical reactions typically developed in academia and unconventional in drug discovery are exploited to dramatically expand the chemistry space accessible to virtual screening. We use this process to generate a first version of the Pan-Canadian Chemical Library, a collection of nearly 150 billion diverse compounds that does not overlap with other ultra-large libraries such as Enamine REAL or SAVI and could be a resource of choice for protein targets where other libraries have failed to deliver bioactive molecules.

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