Drug Design Tools

Diving into the Computer-Aided Drug Discovery World with BioSolveIT

What works well for the expert can only benefit the novice: the powerful design of BioSolveIT platforms enables users to reach scientifically meaningful results as efficiently and elegantly as possible.
This becomes especially clear when someone uses the software without any prior exposure to the world of computer-aided drug discovery.

Thanks to its intuitive interface design, even beginners can quickly make connections and dive into the world of compound optimization and medicinal chemistry.

On this page, we show how BioSolveIT's software empowers newcomers to drug discovery — from students to early-career scientists — to explore molecular design with ease and confidence.

Software Built for Learners Without Prior Experience

Our drug design dashboard SeeSAR allows you to start exploring molecular modifications and potential binding modes right away — with only a few clicks.
It turns chemistry knowledge into tangible results with minimal technical barriers.
  • The software requires no learning curve. The entire user interface is cleanly designed, allowing users to perform common tasks with just a few clicks (e.g., docking, compound editing, binding site prediction, ...).
  • The “boring” tasks like structure and ligand preparation are handled automatically by the software. This leaves more time to focus on what matters, while variables like protonation states and tautomeric forms are processed on-the-fly for each complex — at lightning speed.
  • Operation is straightforward: molecules are modified in the Molecule Editor, poses are generated in Docking Mode. Even without a tutorial, users intuitively find the right functions without having to navigate countless menus.
  • Within an hour, the software feels so familiar that users can start generating results on their own. Early successes build confidence and allow learners to focus on the most important part: understanding and learning — not struggling with parameters and technicalities.
  • SeeSAR runs incredibly fast without sacrificing result quality. The short calculation times maintain learning momentum and allow for more hands-on experience or deeper exploration of the concepts.

Immediate Visual Feedback Makes Learning Intuitive

SeeSAR’s interactive interface helps to see the results of all ideas instantly — from docking poses to property optimization — reinforcing core concepts like SAR, binding affinity, and 3D interactions in real-time.
  • With just a few clicks, interactions between functional groups and individual heavy atoms in the binding pocket can be identified and characterized. The spheres indicate which areas of the ligand are already performing well and which ones may need further optimization.
  • The traffic light scheme further highlights aspects beyond affinity contribution. It brings attention to molecular strain and steric clashes, helping to train the eye for proper geometry.
  • Customizable visualization of the target surface enables deeper exploration of drug discovery layers, such as assessing lipophilicity or identifying regions suitable for ligand expansion.

Scientifically Robust, Yet Easy to Use

Unlike many professional tools with steep learning curves, SeeSAR is built with medicinal chemists, pharmacists, and life scientists in mind — not just computational experts.
No endless parameter menus, no scripting — just smart science made accessible.
  • Encourages hypothesis-driven exploration by making the scientific reasoning behind molecular optimization easy to understand.
  • Scientists will appreciate not only the ease of use but also the quality of the results generated.
  • Additional settings can be applied to tackle more complex questions. SeeSAR doesn’t skimp on functionality — it makes advanced features easy to access and apply.
  • BioSolveIT has been successfully developing algorithms for decades that are used across the industry. These address the challenges of modern drug discovery, equipping SeeSAR with an arsenal of contemporary solutions for molecular design, screening, and compound ideation.

From the Bench to the Screen — Real-World Skills

SeeSAR can be applied in different areas of research: real drug targets, agrochemistry, food, cosmetics, microbiology, and many more.
Applying industry-relevant methods users can propose modifications to a ligand, generate new compound ideas, and apply principles used in modern hit identification and lead optimization. SeeSAR covers the entire spectrum of molecular modeling, making it versatile and applicable across disciplines.
  • Users who typically work in the lab quickly find their way around the software.
  • The low entry barrier allows, for example, synthetic chemists to come up with their own ideas — with just a few clicks — for which compound to synthesize next to improve activity or to identify where there is room to expand the molecule.
  • Easy access to the world of molecular modeling adds a valuable skill to the user's portfolio, enhancing interdisciplinary understanding.

Plug-and-Play Setup — Ideal for Classes or Remote Learning

The software runs offline, works across all operating systems, installs easily, and requires minimal hardware. Perfect for bring-your-own-device settings, hybrid learning, or fully virtual classes.
  • We offer a wide range of tutorials and support materials, enabling students to work independently.
  • Projects can be annotated and shared, making it easy to collaborate on team-based assignments in an interactive way.
  • The playful character of SeeSAR sparks curiosity and experimentation. The gamification of drug design even makes it possible to launch full class projects where students compete to design the most potent ligand.

(Brief) Overview of SeeSAR's Features

Invaluable source for ideation
  • Improve your compound on-the-fly
  • Discover novel scaffolds and bioisosteres
  • Find molecule decorations
  • Satisfy unoccupied binding sites
Target handling
  • Align and compare binding sites
  • Detect druggable pockets
  • Modify your binding site
  • Work on proteins, DNA and RNA
  • Screen for similar binding sites
  • Work with in-house structures
  • Directly download PDB-IDs
Stimulating fragment-based drug discovery
  • Grow your ligand
  • Fuse, link and merge fragments
  • Mix-and-match
  • Rescaffolding in no time
Bread-and-butter of computational chemists
  • FlexX Docking (standard, template-based, covalent)
  • Scoring of poses with HYDE
  • Assessment of binding poses by molecular torsions and clashes
  • Ultrafast prediction of tautomers and protonation states
  • Manage and filter molecule sets
  • Apply pharmacophore constraints
  • Convenient molecule edition
  • Create compound libraries to test hypotheses
Innovative ligand-based drug discovery
  • 3D virtual screening
  • Compound alignment
  • Hypothesis generation
Valuable insights
  • Measure and label distances, torsions, residues, angles
  • Predict ADME and physicochemical properties of your compounds
  • Visualize parameters with diagrams
Present and discuss your results
  • 3D model export (glb/pptx file)
  • SDF and Excel output
  • Highlight favorites and (in)actives
  • Intuitive color coding
  • Annotations
  • Capture scenes
  • Adjustable binding site representation
Flexible, adaptable interface
  • Light and dark theme
  • Adjustable layout
  • Support for color blindness
This was an overview of SeeSAR as a gateway into the world of computer-aided drug discovery.
Of course, there's much more we could share and discuss — but for now, we invite you to get in touch with us or simply download SeeSAR and try it out for yourself.

An elaborate overview of our solutions for academics can be found at the following link.
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