Oncodesign expert in precision medicine thanks to our innovative technologies

Medicinal Chemistry

High quality leads,

delivered quickly

 

The medicinal chemistry unit at Oncodesign Services works in close collaboration with colleagues responsible for in vitro screening, in vivo Proof of Concept (PoC), DMPK study and bioanalytical development to deliver quality hits, leads and drug candidates with fast cycles.

Discovery - DMTA Chemistry Approach

Our chemistry department philosophy

Drug programs usually evolve with implementation feedback and for this reason, Oncodesign Services embraces agility and flexibility to respond to your changing circumstances.

The efficient advance of program needs to be managed in a daily manner by interdisciplinary teams so Oncodesign Services embraces responsiveness to get you the information you need quickly.

Good drug discovery programs need to improve diversity to strengthen the IP position so for this reason, Oncodesign Services embraces creativity to deliver truly unique molecules.

 

GET IN TOUCH

Oncodesign Services offers hit finding, hit-to-lead, lead optimization and preclinical development for your research programs. Read about our integrated solutions in the DRIVE-SM network. We are agnostic to chemical approaches and serve all small molecule classes, but we have the most experience with:

  • Kinase inhibitors
  • Heterocyclic chemistry
  • Imaging and theranostic agents (chelate based chemistry, radiochemistry)
  • Targeted Protein Degradation, including PROTAC and molecular glue
  • Boron chemistry – Reversible covalent binders

 

Oncodesign Services uses the following approaches to get you from hit to lead candidate:

  • Structure-/Ligand-based drug design
  • Phys-chem-driven lead optimization
  • Fragment screening

The Computer Assisted Drug Discovery (CADD) at Oncodesign Services in detail

The aim of our computational chemistry team is to accelerate your drug discovery. To do so, it is an integrated part of your project team and it works in close collaboration with our medicinal chemistry team. The CADD team can carry out the following tasks: in a standalone manner or in partnering within the DRIVE-SM consortium.

1

Target analysis and pocket finding

Starting from a 3D protein structure, we can help you finding the actual binding site and the way the ligand binds the protein. If no X-ray exists, we use the power of AI and AlphaFold predictions to find a potential binding site.

2

Docking and binding mode analysis

Based on 6 different scores implemented into our MOE software, we can easily identify if your ligand anchors into the binding site and the way it binds. We can use a free approach, a pharmacophore-based approach or a covalent docking approach depending on your own problematic.

3

Virtual screening

Based on shape, pharmacophores or predicted properties (phys-chem properties, toxicity, synthesis accessibility scoring…) and activities, we can help you to quickly screen chemical libraries (private and commercial) for hit finding. We are also able to generate in silico chemicals by library combination.

 

4

SAR analysis and lead optimization

To help your chemistry team, we can analyze your own data and exploit other libraries with chemicals space analysis and R-group analysis for instance. We can also suggest you some modifications with scaffold replacement and Free Wilson suggestions.

Starting from a 3D protein structure, we can help you finding the actual binding site and the way the ligand binds the protein. If no X-ray exists, we use the power of AI and AlphaFold predictions to find a potential binding site.

Based on 6 different scores implemented into our MOE software, we can easily identify if your ligand anchors into the binding site and the way it binds. We can use a free approach, a pharmacophore-based approach or a covalent docking approach depending on your own problematic.

Based on shape, pharmacophores or predicted properties (phys-chem properties, toxicity, synthesis accessibility scoring…) and activities, we can help you to quickly screen chemical libraries (private and commercial) for hit finding. We are also able to generate in silico chemicals by library combination.

 

To help your chemistry team, we can analyze your own data and exploit other libraries with chemicals space analysis and R-group analysis for instance. We can also suggest you some modifications with scaffold replacement and Free Wilson suggestions.

AlphaShapes methodology

Figure: AlphaShapes methodology is used to search for the potential binding site. Dummy atoms (red and white) represents it and are well placed into the receptor surface (in yellow)

The latest medicinal chemistry platform

Oncodesign Services benefit from 700m² state-of-the-art chemistry facilities located on our R&D site South of Paris integrated with the biology and DMPK teams :

Instrumentation

  • Open-Access LC/DAD-MS
  • Chiral HPLC facilities:
  • Mass Directed Autopurification Systems (Semi-preparative LC/MS)
  • Flash Chromatography Systems

 

Specific Technologies

  • Microwave Chemistry
  • Flow Chemistry
  • Photoredox Catalysis Reactions
  • Semi-Automated Bench Flash Chromatography

 

Synthetic Organic Chemistry

  • Multi-Steps synthesis
  • Parallel Synthesis
  • Focused libraries
  • Asymmetric Synthesis
  • From mg to multigram scale Synthesis
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