Structure Based Drug Discovery

SeeSAR fosters innovation during every step of your drug design process. The app includes all tools vital for handling your compounds and target structures which have been fine-tuned to the needs of any chemist.

Helpful features such as ADME properties assessment, comprehensive color coding, unoccupied binding pocket visualization, and many others, support you in making sound and interactive decisions.

All our tools are based on solid and transparent science cited in over a thousand publications.

HYDE - Interactive, desolvation-aware visual ΔG estimates

Command-line extracts binding free energy and affinity range.

ReCore - 3D scaffold hopping

Visual torsions - Statistical assessment of likelihood of dihedrals

Pocket detection - Druggable binding sites from 3D structures

FlexX docking - Fast, flexible placement of ligands into cavities

Command-line support Giga docking with billions of compounds on unlimited CPUs in parallel

FlexS — Ligand-based similarity search

FastGrow — Lightning-Fast Pocket Exploration

ADME properties prediction

SeeSAR helps you to generate new intellectual property or get rid of issues in molecules. Supported by the ReCore tool implemented in our Inspirator mode, SeeSAR searches in pre-processed libraries, so-called “indices”, for fitting replacements in selected molecule areas. Our approach to fragment-based lead discovery (FBLD) delivers suggestions to core replacements, molecule growing, and fragment linking within seconds.

Fragment index databases are provided like PDB, ZINC and Magic rings from Peter Ertl's publication

A covalent binding mode may have many advantages — including improved selectivity and prolonged pharmacological duration. With the recent introduction of covalent docking into SeeSAR, you now have everything at hand to explore and discover covalent binders at any suitable residue in your binding site.  Thus, over 30 warheads can be covalently docked at your target of interest and assessed for their binding mode.

We have integrated Covalent Supplier Libraries - ready to buy for testing.

SeeSAR provides users with a powerful tool to rapidly screen for ligand decorations or extensions that explore or fill binding cavities of a target structure. The ultra-fast component behind this method, FastGrow, uses a novel and highly efficient algorithm with shape-based directional descriptors to screen hundred-thousands of fragments within seconds on standard hardware to create optimized suggestions.

A library of 120,000 fragments is featured per default in SeeSAR

The sp3 carbon library of 24,000 contains fragments that bear an sp3-hybridized, α carbon atom. This library can be used to grow from heavy atoms such as nitrogen, oxygen, and sulphur to create results that are accessible through nucleophile substitution (e.g. alkylation).

Zastra Innovations

KB - Drug Discovery

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