Tailored towards your needs!
Discover new horizons with Enamine Computer-Aided Drug Discovery 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. Our CADD team offers a comprehensive solutions to navigate you through Enamine Collections, ensuring efficient hit finding and hit-to-lead optimization.
What are our tools we use?
Target Modeling
Molecular Dynamics (MD) Simulation
- Comparison and demonstration of the behavior of structures over time with and without a ligand
- Modeling the impact of mutations on stability, activity, and resistance to known binders
- Validation of ligands selected during virtual screening
- Estimation protein-ligand binding energy
- Cryptic pocket searching
Homology Modeling
- 3D-structure prediction for unresolved targets
- Structure repairing
- Mutant modelling
Target Structure Analysis
- Potential binding site searching
- Active residue estimations
DNA/RNA - Complex Modeling:
- Intercalation and binding in RNA groves
- G-quadruplex modeling
- Ryboswitches
- DNA GG and GA binding pocket
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
Virtual Screening
- Noncovalent molecular docking
- Covalent molecular docking
- 3D pharmacophore screening
ML Modeling and Prediction
- ML-powered high-throughput virtual screening
- ML-facillitated building of QSAR models
- ML-driven ADMET properties prediction
Hit-to-Lead Integrated Projects Support
- Evaluation of synthetic feasibility and screening result analysis
- Re-scaffolding
- Bioisosteric replacement
We use a balanced approach employing different methods complementing each other
CADD-driven Biological Validation
- Minimal compounds delivery time (1-2 days)
- 25% off in case of access fee
- Custom workflow tailored to your needs
- 10% off for the CADD and biological services
- High chance to obtain up to 15 biologically validated hits for 35-75 working days
Hit-to-Lead Optimization
- Comparison and analysis of physicochemical properties of actives vs. inactives
- Clustering of active and inactive compounds for further analysis
- Building a docking model and screening pipeline using the experimental biological data and validation with active and inactive structures
- Actives vs. inactives: a pairwise comparison between structurally similar molecules to identify key elements that can be used as discrimination factors
- MD simulation of complexes to identify interaction changes over time
Project Portfolio Overview (2023)
Projects distribution across continents
57 projects and 6 collaborations
Discover the depth of our experience and success through specific case studies here.
Selected publications
- Creation of targeted compound libraries based on 3D shape recognition.
Mol Divers 2022, 27, 939–949. DOI: 10.1007/s11030-022-10447-z - 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 - 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 - 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.
