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Computational Medicinal Chemistry for drug discovery

Our computational medicinal chemistry research group is highly specialized in the development and application of computational methods in the identification and development of new candidate drugs.

We are in the middle of the post-omic era where the number of bio-pharmacological data, both in vitro and in vivo, is growing at an impressive speed.
This availability of experimental data never previously occurred necessary to change the paradigm of how to be able to archive them to be strategically used to speed up the process of identifying new drug candidates.

News scenarios for the development and application of IT and computational approaches

The massive availability of structural data of therapeutically relevant molecular targets of any biological nature (proteins, DNA, or RNA…) deriving from crystallographic or cryomicroscopy techniques on the one hand, or from new predictive algorithmics such as those used in the AlphaFold platform, opens new scenarios for the development and application of IT approaches (based for example on artificial intelligence algorithmics) and computational such as virtual screening approaches on bookstores of tens of millions of compounds or prediction of kinetic property e thermodynamics linked to the drug-target interaction process. It has been unimaginable up to now.
The constant advancements in technology and science continue to shape numerous pharma companies.

Groundbreaking solutions in various pharma sectors

Computational medicinal chemistry consultancy services provide groundbreaking solutions in various pharma sectors such as target identification and validation, hit fishing, hit-to-lead optimization, preclinical lead profiling, and much more.

The main focus of our consultancy services is to remarkably reduce costs and time of experimentation, suggest further alternative approaches and accelerate the process of preclinical validation of novel drug candidates for customers worldwide.

Our Computational medicinal chemistry services lead to enhanced efficiency in any drug discovery workflow process.
By leveraging our consultancy, you can achieve faster, more reliable, and cost-effective outcomes in your research and development endeavors.

Our consultancy could be an alternative tool for boosting your company’s competitive advantage.
Additionally, it helps create more efficient working environments by reducing laboratory costs and accelerating research processes.

Moreover, our consultancy services are based on the whole cultural, scientific, and technological substrate that an academic environment offers always having all the best computational solutions available today, but with an eye always addressing the future, that an academic environment has for its intrinsic vocation that is to drive innovation and success in your company, tailoring solutions to meet your specific needs.

Our computational medicinal chemistry for drug discovery group provides consultancy services either as part of integrated services or on a standalone basis.

Our services

DSF’s Computational Medicinal Chemistry services include:

  1. 2D-QSAR and 3D-QSAR
  2. ADME-Tox Prediction
  3. Computer-Aided Chemical Drug Synthesis
  4. De novo Design
  5. Free energy Perturbations and Thermal Titration Molecular Dynamics (TTMD)
  6. Generative Artificial Intelligence
  7. High-throughput Virtual Screening (HTVS)
  8. Hit Identification
  9. Homology and Comparative Modeling
  10. Lead Optimization
  11. Library Design
  12. Similarity-based Drug Design
  13. Ligand-based Pharmacophore Modeling
  14. MedChem Quantum Chemistry
  15. Molecular Docking
  16. Molecular Dynamics Simulation (canonical and supervised, SuMD)
  17. Molecular Dynamics Simulation of Membrane Proteins
  18. Molecular Property Prediction
  19. Property Prediction of Lead/Drug-like Molecules
  20. Rational Design of Novel Drugs Molecules
  21. Scaffold Replacement
  22. Structure-based Drug Design
  23. Structure-based Pharmacophore Modeling
  24. Target Analysis and Pocket Finding Binding site identification and druggability assessment
  25. Virtual Fragment-based Drug Discovery (VFBDD)
  26. Water analysis

Are you looking for solutions in various pharma sectors?

Ask for our Computational Medicinal Chemistry consultancy