DNA Encoded Library Software.
Industry standard software for DEL hit picking, resynthesis prioritisation, and virtual screening from DEL data.
Industry standard software for DEL hit picking, resynthesis prioritisation, and virtual screening from DEL data.
A major update has been released for the Palladium DEL Follow-Up Suite, making available a host of new tools and enhancements. Existing users have been notified by email. Book a demo for further information.
"Utilizing ShapeRetriever with a PocketMapper model for DEL follow-up virtual screening yielded a remarkable 40% hit-rate from a commercial library against a challenging target, enabling our exploration beyond traditional DEL-like spaces without costly and time-consuming compound resynthesis. This success enhances our strategic research capabilities, promoting broader adoption of DEL as a data-rich enabling technology within our company."
Palladium is a downloadable software for DNA encoded library data analysis, virtual screening, and resynthesis prioritisation. Palladium is compatible with all DEL builds and manufacturers, is available on all major operating systems, and comes with full data analysis support.
Palladium DEL Follow-Up Suite DNA Encoded Library Software includes:
A sophisticated shape and pharmacophore consensus discovery algorithm which looks for scaffold-hopping networks within a DEL dataset. Enables quality triage of DEL datasets, resynthesis prioritisation, and 3D virtual screening setup.
A fast and effective 2D virtual screening system which accepts entire raw DEL datasets as input. DELNexus is capable of both broad-net and focussed virtual screens, and automatically leverages the full computational resources available.
A lightning-fast 3D virtual screening system which accepts PocketMapper models or ligand crystal structures as input. ShapeRetriever can screen through millions of conformers with ease, and includes a catalogue generation function.
Our fast and robust implementation of 2D, 3D, and 4D DEL data plots, which includes automatic discovery and selection of enriched disynthon features.
A flexible visual analysis which plots your entire DEL dataset as groups of compounds related by either structure or by selectivity profile.
A robust selectivity analysis tool for comparing multiple selection conditions with each other. Arbitrary regions of the plot can be lassoed and exported.
PocketMapper is a sophisticated shape and pharmacophore analysis algorithm that identifies scaffold-hopping networks within DEL datasets. Numerous useful pieces of information can be generated from a scaffold-hopping network, including:
DELNexus is a rapid and precise virtual screening system, that takes an entire DEL dataset as input. Casting a broad net into chemical space, DELNexus identifies enriched groups of DEL hits from all libraries, then uses our PathFinder algorithm to identify an exhaustive list of all important substructures, and the most efficient search routine for finding catalogue compounds that contain them. The tool is the fastest and easiest way to get druglike chemical matter into your lab after a DEL selection.
ShapeRetriever uses the volume, hydrophobic volume, acceptor volume, donor volume, and occluded volume of a 3D query to search for matching compounds in a catalogue of interest. The tool is extremely fast and highly effective. Used in conjunction with PocketMapper, it can find active hits even when no crystal structure yet exists for the target.
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