Products

Components

Components integrated in SeeSAR

HYDE

HYDE binding assessment approximates and visualizes affinities based on two major physical driving forces: desolvation and interactions. Also available as a stand-alone command-line version.

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FlexX

FlexX is a fast and flexible docking software suited for virtual screening. Apply pharmacophore constraints, and utilize compound series docking, as well as template docking. Also available as a stand-alone command-line version.

Detailed insights can be found here

FlexS

FlexS is a computer program for predicting ligand alignments. For a given pair of ligands, FlexS predicts the conformation and orientation of one of the ligands relative to the other one. Available as a stand-alone command-line version.

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FastGrow

Fastgrow uses a novel, fast, and accurate shape-based algorithm for structure-based growing into binding pockets. Users can screen tens of thousands of fragments within seconds to receive an optimized suggestion that complements the binding site. Available as a stand-alone command-line version.

Detailed insights can be found here

Components integrated in SeeSAR

Components implemented in infiniSee

FTrees

Feature Trees (short FTrees) is a highly efficient software tool for fuzzy similarity searching, especially suited for spotting the non-obvious hits in virtual screenings. Also available as a standalone commandline version.

Detailed insights can be found here

Components implemented in infiniSee

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CoLibri

CoLibri is a toolkit for chemical space exploration that transforms synthetic knowledge into chemical spaces, constituting huge numbers of virtual but synthetically accessible compounds. Available as a stand-alone command-line version.

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Free to academics

Mona

Mona is an interactive tool that can be used to prepare and visualize small-molecule datasets.

SMARTSeditor

SMARTSeditor is an interactive GUI application that lets you draw substructure patterns. SMARTSeditor supports recursions, allowing you to go to any level of complexity without getting lost.

DoGSiteScorer

DoGSiteScorer is an automated pocket detection and analysis tool, which can be used for protein druggability assessment.

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KNIME® interfaces

FragXplorer

BioSolveIT-FragXplorer is a virtual library builder and docking-workflow designed to explore binding sites MedChem-style.

REALizer

The REALizer-workflow gives you several post-processing options to quickly get an overview of the best compounds after screening chemical spaces.

BioSphere

The BioSphere workflow provides you with all tools to build and search chemical spaces based on user-defined reactions and reagents.

MedChemWizard

The MedChemWizard workflow is designed to assist medicinal chemists with idea generation, ligand design, and lead optimization using a number of common functional group transformations and medicinal chemistry rules-of-thumb.

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