COMPUTER-AIDED DRUG DESIGN (CADD)

Accelerated by structural insight.

COMPUTER-AIDED DRUG DESIGN (CADD)

Accelerated by structural insight.

Structure-guided CADD for drug discovery

Computer-Aided Drug Design is a proven discipline in modern discovery, using molecular docking, scoring, and molecular dynamics simulation to evaluate and prioritize molecules in silico before they are tested in the lab.

At CrystalsFirst®, our CADD capability is grounded in decades of academic excellence from the group of Prof. Gerhard Klebe, a globally recognized pioneer in structure-based drug design. As a spin-out from this environment, we carry forward unparalleled know-how in docking algorithms, scoring functions, and fragment-based approaches, ensuring robust and scientifically rigorous project outcomes.

Our CADD workflows are fully integrated into experimental pipelines. We leverage high-quality protein structures generated in-house by crystallography or Cryo-EM, ensuring that virtual screens are based on real, validated binding data rather than models alone.

Specialized Expertise

Strong foundations: Expertise in molecular docking, scoring functions, and binding free energy calculations. This background provides scientific rigor and credibility unmatched in most other settings.

In-house GPU & CPU infrastructure: A dedicated cluster supports large-scale screening campaigns, running large-scale docking campaigns and molecular dynamics in parallel. This enables throughput on par with pharma and biotech computational groups.

In-house scoring and ranking: We incorporate knowledge-based scoring functions like DSX and binding free energy calculation to rank docking predictions.

Integrated with structural biology: Every CADD project can be seamlessly coupled with crystallography or Cryo-EM, allowing us to validate hits experimentally and reduce false positives.

Flexible project scales: From focused docking of a few thousand compounds to ultra-large virtual screens following the “crystal structure first” approach, we tailor campaigns to the requirements of each campaign.

Deliverables

Ranked list of prioritized compounds derived from docking poses.
Binding mode visualizations highlighting key interactions and hotspots.
Refined results from MD simulations and free energy calculations.
Integrated report linking virtual screening outcomes to experimental feasibility.

FAQ: CADD Services

What differentiates CrystalsFirst’s CADD?

We are a spin-out from Prof. Gerhard Klebe’s lab, bringing world-class expertise in docking, scoring, and fragment-based drug design. This foundation ensures our CADD services are scientifically rigorous and tailored for real drug discovery applications.

How large are CrystalsFirst’s screening campaigns?

Thanks to our in-house GPU and CPU infrastructure, we can run docking campaigns on millions of compounds in parallel, delivering high-throughput results at industry standards.

How do you ensure accuracy in docking predictions?

We refine docking results with knowledge-based scoring functions (like DSX) and molecular dynamics simulations, significantly improving binding pose reliability and reducing false positives.

Can CADD projects integrate with experimental validation?

Yes. Hits identified through CADD are directly tested in crystallography by soaking or co-crystallization, or Cryo-EM, ensuring rapid feedback and validation in real biological systems.

What types of targets benefit from your CADD expertise?

We specialize in soluble proteins. Our structure-first workflows are especially powerful for targets where experimental structural data can guide design.