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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.

Find the Right Tools for Your Discovery

Start with your next task. Follow a route to the tools that support it.

What would you like to do?

Find molecules for your binding site from ultra-large compound collections

Chemical Space Docking®

Screen ultra-large Chemical SpacesDiscover candidates across ultra-large Chemical Spaces, starting from your protein binding site.

Powered by SeeSAR + HPSee. SeeSAR provides the interface; HPSee runs the calculations.

Design and understand molecules in 3D

SeeSAR

Work interactivelyExplore binding poses, assess interactions and evolve your compounds through visual molecular modeling.

Find compounds related to a molecule or motif in vast Chemical Spaces

infiniSee

Search by molecular similarityFind close analogs, scaffold alternatives or substructure matches in Chemical Spaces.

Looking specifically in Enamine’s xREAL Space?

infiniSee xREAL

Run docking campaigns on dedicated computing resources

HPSee

Scale your screeningSubmit library docking jobs from SeeSAR and manage remote calculations and results.

Works with SeeSAR for docking and Chemical Space Docking®.

Build or extend my own computational workflow

Explore components

Use individual componentsChoose command-line tools for a specific calculation, search or Chemical Space generation.

Which component fits your task?

For scripted workflows and integration into your existing environment.

Dock molecules and assess binding

FlexX — docking
HYDE — binding assessment

Align molecules and generate conformers

FlexS — ligand alignment
Conformator — 3D conformer ensembles

Grow molecules into a binding pocket

FastGrow — pocket exploration

Search Chemical Spaces

FTrees — fuzzy pharmacophore similarity
SpaceLight — fingerprint analog search
SpaceMACS — substructure and MCS search

Build Chemical Spaces

CoLibri — from reactions and building blocks

SeeSAR

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.

Explore

infiniSee

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.

Set sail

infiniSee xREAL

Your exclusive access point to Enamine's largest compound catalog of drug-like molecules. Browse through trillions of candidates conveniently and efficiently on your own hardware.

Discover

HPSee

HPSee empowers your team with seamless access to high-performance computing.
Orchestrate jobs, upscale your possibilities and optimize your workflows to achieve uncompromising results in a comfortable timeframe.

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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

HYDE

FlexX

FlexS

FastGrow

Important Note: New Chemical Space Format

With infiniSee 7.0 and infiniSee xREAL 7.0, a new database (DB) format for Chemical Spaces is being introduced.
Going forward, all Space updates will be released in this new format. Therefore, we recommend updating to the latest versions of the platforms and the associated command-line tools.

A major advantage of the new format is that it enables significantly faster screenings and reduces RAM usage.

Please note: The new format is not backward-compatible. If you require older versions of the Chemical Spaces, feel free to contact our support team.

You can download the new versions of the Chemical Spaces following this link.

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 molecular fingerprint similarity.
Also 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.

Components implemented in infiniSee

FTrees

SpaceLight

SpaceMACS

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.

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.

Detailed insights can be found here.

More components

CoLibri

Conformator

Visit our download section to access our components

Download

Free to Academics

Academic drug discovery stands as a cornerstone for independent research globally.
BioSolveIT provides access to complementary computational drug discovery tools and programs. These raw diamonds may be used free of charge for academic research around the world or evaluation purposes.

Learn more

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.