Computer-Aided Drug Design (CADD)
Accelerate drug discovery with precision and insight
Enamine Germany provides local access to Enamine's computer-aided drug design team, and to custom-tailored modeling workflows that integrate state-of-the-art molecular modeling, AI-powered screening and medicinal chemistry expertise.
- Validated Hits
- Up to 15
- Timeline
- 35–75 working days
- Compound Delivery
- 1–2 days
- Methods
- FEP · Boltz-2 · MD
What You Get
- Deeper insight into target behaviour and binding pocket dynamics
- Rapid identification and ranking of hits from Enamine REAL and the screening libraries
- Integration of AI, ML and cheminformatics to explore vast chemical space
- Seamless transition from virtual screening to synthesis and biological validation
Target Modeling and Investigation
- Homology modeling: 3D structure prediction for unresolved targets, structure repairing, mutant modeling
- Target structure analysis: binding site searching, active residue estimation, AI binding site prediction
- DNA/RNA complex modeling: intercalation and binding in RNA grooves, G-quadruplexes, riboswitches, DNA GG and GA binding pockets
- Molecular dynamics: structure behaviour over time, mutation impact on stability and resistance, binding energy, cryptic pocket searching
Ligand-Based Drug Design (LBDD)
- Similarity and substructure searching in 2D and 3D, with diversification and clustering, Bemis-Murcko scaffold and graph search, and synthon search
- 3D pharmacophore virtual screening
- ML-powered high-throughput virtual screening, QSAR model building and ADMET prediction
- Hit-to-lead support: synthetic feasibility, SAR, scaffold hopping and morphing, bioisosteric replacement
- Electronic structure calculations (DFT, MP2) and QM/MM simulations
- Large-data visualisation with UMAP, PMI-3D and property plots
Structure-Based Virtual Screening (SBDD)
- Noncovalent docking with decoy-validated models, tailored constraints and multi-stage workflows
- Covalent docking with pre-programmed reactions and designed targeted libraries
- Fragment-based virtual screening
- Modeling assisted by active learning
- Boltz-2: structure prediction, binding mode, probability of binding and affinity prediction
- Thompson sampling for adaptive compound selection across chemical space
- Metadynamics for rare events, free energy minima and hidden conformational landscapes
- Molecular dynamics and QM/MM to validate selected ligands and model covalent bond formation
- RAMD: ligand residence time from unbinding simulations, ranking compounds and guiding SAR
FEP — Free Energy Perturbation
Accurate calculation of ligand binding affinity, ranking compounds by binding free energy, and predicting the effect of a modification before it is made — which is where the cost of synthesis and biological testing actually comes down.
Every Project Starts with an Evaluation Phase
Before any screening runs, the evaluation defines a scientifically sound strategy for virtual screening or lead optimization, assesses whether the available structural data will support it, recommends the approach and scope, and identifies the risks. It is also where a project that will not work is identified as such.
From Prediction to Compound
Virtual hits connect directly to Enamine stock and REAL synthesis, so prioritized structures move from the screen to the lab without sourcing delays — which is the difference between a modelling report and a compound in an assay.
CADD-Driven Biological Validation
Modelling and assays run as one workflow rather than two vendors: a high chance of up to 15 biologically validated hits within 35–75 working days, with compound delivery in 1–2 days once selected.