Better therapeutics come from bounded models.

For computational chemistry, lead optimization, and biomarker discovery teams who need defensible evidence packages for internal portfolio governance and FDA regulatory filings.

Binding Affinity Bounded Model

Tacrine AChE Binding @ 2.1 Å · 150–650 Da

Key Evidentiary Challenges Addressed

From in silico candidate ranking to FDA electronic filing.

Applicability Domain Bounds

Define rigorous chemical space perimeters (MW, LogP, polar surface area, target family) so candidate ranking algorithms reject out-of-distribution molecules.

✓ Eliminates unviable wet-lab synthesis runs

Active Comparator Baselines

Benchmark predictive ADMET and toxicity models against active laboratory assays rather than convenient, non-representative historical datasets.

✓ Satisfies FDA CBER/CDER reviewer rigor

Immutable Trust Record™

Issue cryptographic Trust Records indexing training dataset hashes, hyperparameter checkpoints, and human sign-offs directly to IND eCTD Module 4 filings.

✓ 21 CFR Part 11 compliant audit trail