Access to reliable 3D structural data provides the blueprint for the design of novel drugs but is also one of the biggest bottlenecks in drug discovery. Traditional approaches to a soaking system are slow, driven by trial-and-error, and often fail for complex targets. This means medicinal chemists receive structural insights too late in the pipeline, when redesign is costly and slow.
SmartSoak® transforms this process. Developed and patented by CrystalsFirst, SmartSoak® is a first-of-its-kind soaking technology that accelerates the setup of soaking systems for protein crystals. With turnaround times of as little as two weeks, SmartSoak®-enabled campaigns provide medicinal chemists with rapid access to high-resolution protein–ligand structures, directly supporting structure-based drug design.
“CrystalsFirst is a recognized expert in crystallographic fragment screening and co-structure determination to unlock chemical matter. The company has always focused on meeting our expectations, taking the time to understand the project and its complexities. We enjoyed collaborating with the CrystalsFirst team and recommend CrystalsFirst’s expertise and services to other companies.”
Cambridge MA, USA
Accelerated setup of soaking systems: SmartSoak® delivers experimental soaking conditions up to 10X faster than industry standards.
Superior outcomes: Campaigns using SmartSoak® report at least 50% higher success rates compared to conventional soaking.
Best conditions for every protein: Reduces crystal damage by avoiding solvents that disrupt diffraction quality.
Hard-to-drug targets enabled: Successfully applied to challenging proteins, including E3 ligases, helicases, GTPases, and phosphatases.
Patented innovation: Protected by multiple patents, SmartSoak® redefines crystallography as an enabler early in discovery rather than a late-stage validation tool.
Protein crystallization prepared for soaking – Our structural biology team prepares crystals under optimized conditions.
SmartSoak® setup – Proprietary soaking conditions are condensed into a single streamlined step, eliminating trial-and-error.
Ligand soaking – Supports higher ligand concentrations and broader compound diversity, including fragments unsuitable for standard methods.
Rapid data collection – Data from a synchrotron beamline is subjected to CrystalsFirst’s FastForward pipeline for processing and auto-refinement
Structure delivery – Medicinal chemists receive high-quality structures that immediately inform design cycles.
Traditional soaking setups are unpredictable trial-and-error approaches. SmartSoak is a technology. SmartSoak® eliminates this bottleneck by systematizing soaking conditions and delivering reproducible results up to 10-times faster, so structural data informs design cycles much earlier.
Conventional soaking often fails due to crystal damage, poor solubility, or incompatible conditions. SmartSoak® incorporates optimized systems, high ligand concentrations, and integrated cryo-protection, raising success rates by at least 50% compared to industry norms.
SmartSoak® has been validated highly challenging targets such as E3 ligases, helicases, GTPases, and phosphatases. Its reliability across hard-to-drug proteins makes it uniquely valuable for campaigns that require novel structural starting points.
Once the system is set up the turnaround is typically two weeks from compound delivery to solved structures. Data are collected at Europe’s most advanced synchrotron facilities and delivered with comprehensive QC and refinement, enabling medicinal chemists to act on results immediately.
SmartSoak® is a core element of the MAGNET platform. Structures generated by SmartSoak® feed directly into our CADD or AIDD pipelines. Solved structure can be subjected to FragAI – our generative AI framework for molecular design. Together, they create a closed-loop cycle for structure-based drug design accelerating drug discovery from target to lead.
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