Products

BioSolveIT Platforms

Our trusted platforms were developed and tailored to address the needs of modern drug discovery challenges. Equipped with an advanced graphical user interface, they can be intuitively operated by both novices and experienced professionals, fostering an immersive experience that paves the way for success.
Usingour published algorithms and tools, referred to as 'components,' both platforms — the drug design dashboard SeeSAR and the Chemical Space navigation platform infiniSee — employ them as their engine to promptly deliver dependable and innovative results.

Components

The components serve as the gears and engines powering our drug discovery platforms. These computational tools are designed to address various aspects of the drug discovery process such as docking (FlexX) and scoring (HYDE).

The components are also available as command line applications that can be seamlessly integrated into any existing workflow.

This seamless integration enhances the adaptability of our platforms, empowering researchers to incorporate these tools seamlessly into their established processes, thereby optimizing efficiency and efficacy in drug discovery endeavors.
A wide range of parameters provides the flexibility to finely adjust the method, enabling the attainment of superior and more accurate results tailored to the specific requirements of your project.

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.

Detailed insights can be found here.

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.
Also available as a stand-alone command line version.

Detailed insights can be found here.

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.
Also 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 stand-alone command line version.

Detailed insights can be found here.

SpaceLight

SpaceLight screens vast Chemical Spaces for close analogs of a query compound based on Tanimoto-type fingerprint similarity.
Also available as a stand-alone command line version.

Detailed insights can be found here
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Components implemented in infiniSee

More components

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.

Detailed insights can be found here.

SpaceMACS

SpaceMACS extracts molecules from combinatorial Chemical Spaces based on substructure similarity. The obtained results bear the molecular motif of interest.
Available as a stand-alone command line version.

Detailed insights can be found here.

Conformator

Conformator generates 3D molecule ensembles of a given molecule set with exceptional accuracy with respect to molecular geometries. The focus is on conformational diversity.
Available as a stand-alone command line version.

More components

Visit our download section to access our components

Other Academic Tools

PoseView

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.

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.

Other Academic Tools

SpaceXplorer

The SpaceXplorer 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.

CovXplorer

CovXplorer was designed for covalent screening campaigns at any target of interest. It can transform over 30 different covalent warheads into their target-bound form to dock and subsequently score them..

Discover our workflows