BioSolveIT — The Next Level of Drug Discovery

BioSolveIT expect actives! The next level of sophisticated
computer-aided drug discovery
and Chemical Space exploration Overview (PDF)

Augmented Drug Discovery

Experience sophisticated, state-of-the-art drug discovery with BioSolveIT applications. Our toolkit portfolio covers any computational chemist's and molecular modeler's needs from the fields of structure-based, ligand-based, and fragment-based drug design.
Design, improve, and get inspired by novel ideas with the drug discovery dashboard SeeSAR or dive into vast molecule clusters with our Chemical Space navigation platform infiniSee. Based on sound and transparent science, and polished over years of experience and collaboration with big pharma companies, our fast, visual, and easy software will become your interactive project partner.

Your daily drug discovery dashboard — SeeSAR

SeeSAR is your interactive companion: The synergy between fast, visual, and easy creates a sophisticated drug discovery experience that encourages on-the-fly design and rewards with groundbreaking results.
  • Instantly understand your complex and evolve your compound.
  • Intuitively spot important interactions and properties with color codes and visuals .
  • Operate in straightforward ways with clean user interfaces.

Miracle Bag for Compound Ideas

SeeSAR and its Inspirator Mode were developed as your sparring partners in molecule design sessions. They provide you with creative solutions and suggestions for scaffold replacements and compound decorations.
  • Satisfy Binding Pockets with FastGrow:
    Screen hundreds of thousands of molecule decorations for a ligand to extend into a binding cavity – within seconds!
  • Replace Molecular Motifs:
    Browse through tens of millions of high-quality 3D fragments with ReCore to find novel scaffolds according to your needs in a flash.

Master Your Challenges:
The Swiss Army Knife of Drug Discovery

  • Improve your compound on the fly
  • Discover novel scaffolds and bioisosters
  • Find molecule decorations
  • Satisfy unoccupied binding sites
  • Align and compare binding sites
  • Detect druggable pockets
  • Work on proteins, DNA, or RNA
  • Screen for similar binding sites
  • Work with in-house structures
  • Directly download PDB-IDs
  • Grow your ligand with FastGrow
  • Fuse, link, and merge fragments
  • Mix-and-match
  • Rescaffold in no time
  • FlexX Docking (by standard, using a template, covalently)
  • Scoring poses with desolvation-aware Hyde Free Energy estimates
  • Assessment of binding poses by molecular torsions and clashes
  • Ultrafast prediction of tautomers and protonation states
  • Managing, triaging molecule sets
  • Application of pharmacophore constraints
  • Scalable KNIME workflows
  • Convenient molecule edition
  • Creation of compound libraries to test hypotheses
  • 3D virtual screening
  • Compound alignment
  • Hypothesis generation
  • Measure and label distances, torsions, residues, angles
  • Predict ADME and physicochemical properties of your compounds
  • Visualize parameters with sleek diagrams
  • 3D model export for PowerPoint, web apps and more (glb format)
  • SDF and Excel output
  • Highlight favorites and (in)actives
  • Intuitive color coding
  • Annotations
  • Capture scenes
  • Adjustable binding site representation
  • Light and dark theme
  • Adjustable layout
  • Support for "color blindness"

Got excited? Learn more about SeeSAR, or simply download it to experience the drug discovery revolution:

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Dive into Vast Chemical Spaces with infiniSee

Looking for the needle in a sheer endless amount of endlessly large haystacks?
Imagine if you could find any structure in unprecedentedly large Chemical Spaces at lightning speed, and have it on your table within a few weeks.
We brought this into reality: infiniSee searches in Chemical Spaces of colossal sizes for interesting AND accessible compounds.

Billions, Trillions of Accessible, Make-on-Demand Compounds

The concept is strikingly simple: The Chemical Spaces consist of accessible results by applying known, robust chemical reactions large sets of building blocks, making options skyrocket. Interesting compounds can be ordered from our partners:
  • REAL Space by Enamine
  • eXplore by eMolecules
  • GalaXi by WuXi Labnetwork
  • CHEMriya by OTAVA
  • Freedom Space by Chemspace

Distant Neighbors in Action

Instead of searching already “assembled” molecules, we perform a combinatorial build-up of compounds from “fragments”. Therefore, the results are generated during the search; this breaks down all limits of enumerated molecule libraries. Yet, it is still possible to use infiniSee on enumerated sets.
The fuzzy pharmacophore search algorithm FTrees retrieves drug candidates with distant, yet related chemistry to a query compound. Open that door and screen for novel and interesting scaffolds.

Five reasons to use infiniSee

Want to dive into vast Chemical Spaces? Learn more about infiniSee, or start your search with your ligand of interest right ahead!

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