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Protein Crystal-based Applications In Drug Discovery

Our Mission

Provide Rapid High-Quality Insights into Drug-Target-Interactions

With a strong focus on the acceleration and improvement of quality of the drug discovery process, CrystalsFirst provides fast and efficient structural insights into the interactions of a target protein with small molecule compounds.

CrystalsFirst embarks on drug discovery collaborations providing its unrivalled expertise in handling of protein crystals, compound library design, and automated analysis of structural data.

We offer

Our SmartSoak®-technology for screening of small molecule arrays as probes for novel lead candidates using protein crystals;
Access to our highly innovative compound libraries;
Applications of our automated processing and refinement of structural data

Our Technology

From Protein Crystals to 3D-Models and Design Guidelines

CrystalsFirst modular technology realizes the potential of 3D-models for structure-guided drug discovery and facilitates

Faster cycle times from ligand to 3D structure,
Higher throughput of 3D-models for structural insight,
Application of in-house fragments or clients’ compound libraries in crystallographic screening
Hit identification in challenging projects.

SmartSoak®

The SmartSoak®-Technology efficiently stabilizes highly fragile protein crystals for their utilization in structure-based drug discovery processes.

Application of SmartSoak

Accelerate soaking procedures for e.g. fragments up to 6-fold;
Enables crystal soaking with up to 100 mM fragment/ligand concentrations;
Expands soaking times up to several days allowing the study of poorly soluble compounds;
Improves diffraction quality of the crystals in many cases.

SmartLib

The SmartLib comprises over 1000 compounds for fragment-based drug discovery and is steadily growing. The SmartLib provides impressively high hit rates up to 20% and is

unique and differentiates from conventional libraries in deliberately exceeding the RO3 (≤ 3 H-donors/acceptor, CLogP ≤3, MW ≤ 300 Da, ≤ 3 rotatable bonds and PSA ≤ 60);
designed to exploit the chemical space more efficiently.

SmartRefine

SmartRefine is a software for the automated refinement of crystallographic diffraction data. The software yields almost complete electron density maps making fast differentiation of hits from non-hits easily feasible. The advantages of SmartRefine are

a faster refinement due to automation;
high quality and reproducibility,
identification of up to 25% more hits.

Our Scientific Approach and Strategic Vision

CrystalsFirst is committed to the constant improvement and expansion of its technology platform to better unlock the strategic advantages of structure- and fragment-based drug discovery.

Our technology renders complex trial & error approaches obsolete, ascertains the druggability of a given target, and ensures early and unambiguous identification of binders by crystallographic analysis. The benefit of our approach is the

exploration of new chemical space, which provides access to new chemotypes with high IP-ability;
control of physicochemical compound properties;
tailoring the compounds for high affinity, selectivity, safety, and efficacy;
shift of clients’ resources from trial and error approaches to value generating projects.