SeeSAR is your intuitive, visual drug design platform. Covering every step of your drug discovery process — from virtual screening to fragment-based design — SeeSAR fosters ideation in the most fun and comprehensive way.
infiniSee is your Chemical Space navigation platform. Based on similarity, infiniSee finds molecules of interest in screening libraries or Chemical Spaces of almost infinite size. Given a template or query molecule, infiniSee returns unexpectedly similar molecules.
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SeeSAR is a 3D desktop modeling platform. It facilitates interactive, visual, compound prioritization - as well as compound evolution. Structure-based design work ideally supports a multi-parameter optimization to maximize the likelihood of success, rather than affinity alone.
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infiniSee is a virtual screening platform. Based on similarity, it finds molecules of interest in chemical spaces of (almost) infinite size. Given a template or query molecule, infiniSee returns similar molecules from these chemical spaces — or from screening libraries.
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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.
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.
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.
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.
Feature Trees (short FTrees) is a highly efficient software tool for pharmacophore-style similarity searching, facilitating virtual HTS. Also available as a stand-alone command-line version.
Feature Trees (short FTrees) is a highly efficient software tool for pharmacophore-style similarity searching, facilitating virtual HTS. Also available as a stand-alone command-line version.
FlexS is a computer program for predicting ligand superpositions. 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.
Detailed insights can be found here.
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.
FlexS is a computer program for predicting ligand superpositions. 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.
Detailed insights can be found here.
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.
PoseView is a 2D visualization software for protein-ligand complexes. It generates publication-quality 2D interaction diagrams of protein-ligand complexes from crystal structures or results from a docking program.
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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 is an automated pocket detection and analysis tool, which can be used for protein druggability assessment.
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 is an automated pocket detection and analysis tool, which can be used for protein druggability assessment.
BioSolveIT provides KNIME® workflows tailored to fit the needs of your drug design process. The interfaces are distributed separately of KNIME® and available free of charge.
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BioSolveIT-FragXplorer is a virtual library builder and docking-workflow designed to explore binding sites MedChem-style.
The REALizer-workflow gives you several post-processing options to quickly get an overview of the best compounds after screening chemical spaces.
The BioSphere workflow provides you with all tools to build and search chemical spaces based on user-defined reactions and reagents.
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.
BioSolveIT-FragXplorer is a virtual library builder and docking-workflow designed to explore binding sites MedChem-style.
The REALizer-workflow gives you several post-processing options to quickly get an overview of the best compounds after screening chemical spaces.
The BioSphere workflow provides you with all tools to build and search chemical spaces based on user-defined reactions and reagents.
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.
