Computer-Aided Drug Design

Tailored towards your needs!

Discover new horizons with Enamine Computer-Aided Drug Design services. Partner with our skilled team, experts in crafting specialized workflows using cutting-edge chemoinformatics and modeling tools. We believe that teamwork among chemists, biologists, and chemoinformaticians is key to success. That s why our departments work closely together to improve the efficiency of your drug discovery project significantly. Through a comprehensive selection of approaches and seasoned professionals, our CADD platform aims to be an all-encompassing solution for your scientific challenges.

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What our tools?

Target Modeling

Molecular Dynamics (MD) simulation

  • Demonstration of the evolution of the biological systems in time
  • Investigation of target-drug interaction in depth
  • Validation of ligands selected during virtual screening
  • Estimation protein-ligand binding energy

Homology Modeling

  • 3D-structure prediction for unresolved targets
  • Structure repairing
  • Mutant modelling

Target structure analysis

  • Potential binding site searching
  • Active residue estimations
  • Mutagenesis data analysis

Ligand Searching

Analogs Searching

  • 2D searching (Morgan Fingerprints,ECFPs, etc.)
  • 3D searching (Electroshape, USRCAT, E3FP, etc.)
  • Diversification
  • Search of BM scaffolds, substructure search, synthons search

3D - QSAR modelling

  • Estimation of physicochemical properties and biological activity
  • Prediction of the full activity profile of given compounds against a panel of different biological targets
  • Establishment of structure-activity relationships

Hit-2-Lead integrated projects support

  • Evaluation of synthetic feasibility and screening results analysis
  • Re-scaffolding
  • Bioisosteric replacements

Virtual screening

  • Molecular docking
  • 3D Pharmacophore search

We use a balanced approach employing different methods complementing each other

Why Enamine CADD?

Enamine has the world’s largest collection of small molecules in stock adding 300,000 new compounds each year. Virtual screening databases are continuously updated with products of synthesis using new reactions and chemotypes.

Tailored Approach
We work closely with our clients to build an optimal problem-solving algorithm, based on our strong knowledge and experience in this field.

Experienced Team of Experts
Our CADD team consists of highly skilled experts: 4 PhDs and 3 MS graduates in the fields of chemistry, biology, and computational sciences.

Successful Collaborations and Research
We've already identified low-micromolar hit compounds for over 30 targets.

Handling of Massive Chemical Spaces
We can efficiently manage and process ultra-large compound libraries, such as REAL Database (exceeding 30 billion molecules) and beyond.

Seamless Chemistry and Biology Team Collaboration
Our chemistry and biology experts work closely together to critically assess results and offer recommendations for improvement, ensuring a unified approach to achieving the objectives of your project.

Custom Compound Design through Virtual Techniques
Additionally, we have the capability of employing virtual design of custom compounds. This encompasses techniques such as enumeration, scaffold hopping, and bioisosteric replacement, all executed with a focus on ensuring that synthesis remains feasible.

Contact Us

Discover the depth of our experience and success through specific case studies here.

Selected publications

  1. Creation of targeted compound libraries based on 3D shape recognition.
    Mol Divers 2022, 27, 939–949. DOI: 10.1007/s11030-022-10447-z
  2. Pharmacological inhibition of syntenin PDZ2 domain impairs breast cancer cell activities and exosome loading with syndecan and EpCAM cargo.
    J of Extracellular Vesicle 2020, 10. DOI: 10.1002/jev2.12039
  3. Modelling of an autonomous Nav1.5 channel system as a part of in silico pharmacology study.
    J Mol Model 2021, 27. DOI: 10.1007/s00894-021-04799-w
  4. Integrated workflow for the identification of new GABA positive allosteric modulators based on the in silico screening with further in vitro validation.
    Molecular Informatics 2023. DOI: 10.1002/minf.202300156 Case study using Enamine’s stock chemical space.


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