You don't have the computing power, the installed software or the time? We take charge of your simulations and deliver the analysed results.
Each service can be performed independently or combined into a complete project, from initial screening to article writing.
You provide a target and a list of molecules: we prepare the files, define the grid, run the docking and deliver the scores, poses and analysed interactions.
Screening of compound collections (ZINC, PubChem, in-house libraries) with ranking and selection of priority hits.
Simulations from 100 ns to several microseconds to assess the stability of your complexes and refine docking predictions.
Assessment of pharmacokinetic and toxicological properties to eliminate problematic compounds before any laboratory testing.
Obtaining a 3D structure when no experimental structure is available for your target.
Professional formatting of your articles, theses and reports, complying with scientific journal standards.
You describe the biological question, the target and the molecules of interest. We assess feasibility and required computation time.
We send you a quotation specifying the scope, the deadline and the expected deliverable.
File preparation, running the simulations, quality control and regular progress updates.
Analysed results, figures, tables and a reproducible methodological report. Raw files are provided.
The more precise your description, the more relevant our quote will be. All fields marked with an asterisk are required.
Your email client should open with your pre-filled request. We will reply with a tailored quote.
Keep this reference for any further correspondence.
It depends on the number of molecules and the size of the active site. A few dozen molecules take hours; screening 100,000 compounds requires several days of computation. We specify the deadline in the quote.
Yes. We systematically deliver the raw output files, the scripts used and a methodological report allowing the analysis to be reproduced.
Yes, the results belong to you. We can be acknowledged or listed as co-authors depending on your level of involvement, to be discussed when quoting.
No. Docking predicts a theoretical affinity, not real biological activity. No computational method replaces experimental testing. We provide hypotheses to be tested, not proof of efficacy.
Yes, on request and after signing a non-disclosure agreement (NDA). We can also work on your own servers if your data cannot leave your institution.
Describe your needs and we will get back to you with a proposal adapted to your context and budget.