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.
SeeSAR
Dock, design, and analyze your compound in a flash, with swift and informative calculations.
Evaluate ligand-target interactions by intuitive color codes and gorgeous visualization.
We provide a satisfying on-the-fly drug design experience. No learning curve!
Dock, design, and analyze your compound in a flash, with swift and informative calculations.
Evaluate ligand-target interactions by intuitive color codes and gorgeous visualization.
We provide a satisfying on-the-fly drug design experience. No learning curve!
Drag and drop your protein, or search comfortably in an online database. Within seconds, your target is prepared and you can get started.
Modify your protein according to your needs. Explore rotamers, introduce mutations, and customize side chains.
SeeSAR automatically detects the binding site of a ligand for you. In addition, you can precisely expand it by adding individual residues — or with a single click to find empty pockets in your protein.
Modify molecules to your taste in 2D or 3D on-the-fly. Once you are done, the molecules are directly prepared for your tasks.
Estimate affinities and interpret the results using the visualized HYDE score. Filter your compounds for relevant parameters, calculate ADME properties, and gain full control over ligand-target interactions.
Ideate without limits! Discover new scaffolds, explore, and grow into free cavities, or link molecules using fragment libraries for elegant solutions.
Dock your compounds with one single click! Screen libraries for actives, and instinctively evaluate your results.
Drag and drop your protein, or search comfortably in an online database. Within seconds, your target is prepared and you can get started.
Modify your protein according to your needs. Explore rotamers, introduce mutations, and customize side chains.
SeeSAR automatically detects the binding site of a ligand for you. In addition, you can precisely expand it by adding individual residues — or with a single click to find empty pockets in your protein.
Modify molecules to your taste in 2D or 3D on-the-fly. Once you are done, the molecules are directly prepared for your tasks.
Estimate affinities and interpret the results using the visualized HYDE score. Filter your compounds for relevant parameters, calculate ADME properties, and gain full control over ligand-target interactions.
Ideate without limits! Discover new scaffolds, explore, and grow into free cavities, or link molecules using fragment libraries for elegant solutions.
Dock your compounds with one single click! Screen libraries for actives, and instinctively evaluate your results.
SeeSAR fosters innovation during every step of your drug design process. The app includes all tools vital for handling your compounds and target structures which have been fine-tuned to the needs of any chemist.
Helpful features such as ADME properties assessment, comprehensive color coding, unoccupied binding pocket visualization, and many others, support you in making sound and interactive decisions.
All our tools are based on solid and transparent science cited in over a thousand publications. Follow the button if you want to learn more about the science behind SeeSAR.
SeeSAR helps you to generate new intellectual property or get rid of issues in molecules. Supported by the ReCore tool implemented in our Inspirator mode, SeeSAR searches in pre-processed libraries, so-called “indices”, for fitting replacements in selected molecule areas. Our approach to fragment-based lead discovery (FBLD) delivers suggestions to core replacements, molecule growing, and fragment linking within seconds.
BioSolveIT offers the required index files for free.
Again, we took that extra step and sprinkled a little magic here and there. And the work was worth the hassle: the new SeeSAR version includes addtional features and improvements to further enhance your drug discovery process.
60 seconds videos
Align binding sites of multiple proteins
Assess the binding affinity of your ligand
Determine a binding site
Dock your ligand
Do a virtual hit-triage
Find a new scaffold
Improve your ligand
Link two fragment binders
Additional material
Introduction to SeeSAR 10
Find a “magic methyl”
SeeSAR - Beginner’s Guide (PDF)
Interactive, desolvation-aware visual ΔG estimates
HYDE binding assessment approximates and visualizes affinities. The system has NOT been trained to specific targets, instead implicit HYdrogen bond and DEhydration are intrinsically balanced without weighting parameters as seen in all force fields. The user instantly gets interpretative feedback for lead optimization and other design tasks.
HYDE is constantly improved and originated from a collaboration with BAYER, Hamburg University, and BioSolveIT.
Find out more about HYDE here
3D scaffold hopping
Replace a given core and generate new intellectual property. You can specify bonds or interactions to be matched by new fragments. The arrangement of the connected residues is taken to a fragment library that has been pre-processed for speed (“indexed”). Results are retrieved using a 4-dimensional vector and the quality of the fit is computed. Indices can be custom designed with in-house compound libraries.
ReCore emerged from a collaboration with Roche Basel and Hamburg University and has been extensively augmented and extended by BioSolveIT thereafter.
Find out more about ReCore here
Statistical assessment of likelihood of dihedrals
Based on rigorous statistical analysis of small molecules in crystal structure databases, the “traffic-light” implementation for the torsion angles in molecules reflects the frequency of occurrence of a given dihedral. The underlying assumption is that frequent observations correlate with low energy structures and vice versa.
The Visual Torsions emerged from a collaboration with Roche Basel and Hamburg University.
Publications on visual torsions can be found here and here
Druggable binding sites from 3D structures
Compute proposals for accessible empty pockets, and visualize the results in 3D for further selection. The functionality is based on a heuristic model that employs Gaussian differences on a 3D grid to assess the likelihood of dealing with a pocket shape or not. Global hydrogen bond functionalities and the lipophilic character - plus the solvent accessible surface (SAS) of the putative pocket are taken into account. The computation is further enriched with local measures such as distances between pairs of functional group atoms.
The pocket detection algorithms are part of the DoGSiteScorer that emerged from a collaboration with Merck and Hamburg University.
Publications on our DoGSiteScorer-based pocket detection can be found here and here.
Fast, flexible placement of ligands into cavities
Dock a ligand into a receptor cavity. This state-of-the-art algorithm splits ligands into so-called fragments which are placed into multiple places in the pocket – and scored using a simple, yet very fast pre-scoring scheme. From the n solutions placed, the ligand is further built up, fragment by fragment, and the interim solutions are scored against each other. The best scored survive the process, and those are delivered to the user. The “Single Interaction Scan” (SIS) placement also finds solutions when there are only very few polar groups in a compound.
Find out more about FlexX here
In publications please cite SeeSAR with the respective version number as follows:
SeeSAR version 10.2; BioSolveIT GmbH, Sankt Augustin, Germany, 2020, www.biosolveit.de/SeeSAR
