Frequently asked questions

What properties does Ionization Pro predict?

Ionization Pro predicts pKa (macro and micro-pKa values), aqueous solubility, organic solvent solubility (methanol, DMSO, benzene, ethanol), lipophilicity (logP and pH-dependent logD), and chromatographic retention times across six gradient models.

How accurate are the predictions?

The pKa prediction module uses a hybrid approach combining quantum mechanical calculations with graph neural networks, delivering competitive accuracy with state-of-the-art methods.

The platform includes applicability domain warnings that flag when predictions fall outside validated chemical space, helping teams understand prediction confidence.

What regulatory compliance features are included?

Ionization Pro supports FDA 21 CFR Part 11 and ANVISA RDC 658/2022 compliance through comprehensive audit trails, electronic signatures, and immutable PDF reports with embedded QR codes.

The platform follows GAMP 5 validation guidelines with documented user requirements, design specifications, risk assessments, and testing protocols.

Does the platform require software installation?

Ionization Pro operates as a cloud-based platform with minimal hardware requirements. There's no need for local installation or workstation specifications.

Enterprise clients can request on-premise deployment options.

How does batch processing work?

Professional licenses support up to 2,000 batch calculations per month, allowing teams to process multiple compounds simultaneously. Enterprise licenses offer unlimited batch processing for high-throughput screening applications.

Can I export calculation results?

Yes. Professional and Enterprise licenses generate immutable PDF reports with complete calculation details, molecular structures, and embedded QR codes for verification. Professional reports include calculation-level audit trailslogging parameters and timestamps.

Enterprise licenses add comprehensive system-wide audit trails that track all user actions, data modifications, and system access across the entire platform meeting FDA 21 CFR Part 11 and ANVISA RDC 658/2022 requirements for regulated environments.

What's the difference between Academic and Professional licenses?

Academic licenses provide unlimited core property predictions including pKa, aqueous solubility, and lipophilicity analysis, designed for students and researchers.

Professional licenses add organic solvent solubility models, full retention time database access, 2,000 batch calculations monthly, regulatory compliance features, and 24-hour support response times.

Can I use Ionization Pro for commercial projects?

Academic licenses restrict commercial use. Professional and Enterprise licenses permit commercial applications including drug development, formulation optimization, analytical method development, and regulatory submissions.

What makes the multi-solvent solubility feature unique?

Unlike platforms that only predict aqueous solubility, Ionization Pro provides dedicated graph neural network models for four organic solvents.

Each model captures solvent-specific interactions - hydrogen bonding patterns for methanol and ethanol, dipole-dipole forces for DMSO, and π-π stacking for benzene - enabling comprehensive formulation screening.

What happens when a prediction falls outside the applicability domain?

The platform displays explicit warnings when molecular structures fall outside validated chemical space where model accuracy may degrade.

This transparency prevents overreliance on extrapolated predictions in regulated decision-making contexts.

How does the platform handle audit trails?

The system logs all user actions, calculation parameters, and data modifications with timestamps and user attribution. These comprehensive audit trails support regulatory inspections and internal quality reviews required by FDA and ANVISA standards.

How large is the retention time database?

The retention time prediction module leverages 300,000+ experimental analytical data points sourced from patents, scientific literature, and pharmacopoeias.

The system includes structural similarity matching to accelerate impurity identification without requiring reference standards.

What integration options are available?

The platform generates immutable PDF reports with embedded QR codes that integrate directly with quality management systems (QMS), laboratory information management systems (LIMS), and electronic lab notebooks (ELNs).

Enterprise licenses include optional API access for programmatic integration with existing workflows.

What training is provided?

Academic users access self-service documentation. Professional licenses include standard documentation and 24-hour support. Enterprise licenses receive custom training sessions, dedicated account management, and 4-hour priority support response times.