Computational Drug Discovery

AI-driven ADMET intelligence for smarter drug discovery

QuantisMol builds AI-powered tools that help drug discovery teams predict molecular behavior, flag development risks, and prioritize compounds with greater confidence.

Explore the platform
How it works
QuantisMol ADMET workflow — from molecular space through AI engine to absorption, distribution, metabolism, excretion, and toxicity predictions

From chemical space exploration through AI-driven prediction across all five ADMET dimensions to actionable development insights.

01

ADMET Prediction

Predict absorption, distribution, metabolism, excretion, and toxicity profiles for candidate compounds using models trained on curated pharmacokinetic datasets.

Predictive Models
02

Compound Prioritization

Rank and filter molecular libraries against multi-objective criteria — balancing potency, selectivity, and developability to surface the most promising leads.

Decision Support
03

Translational Risk Analysis

Bridge computational predictions with experimental strategy. Identify liabilities that matter for IND-enabling studies before committing to costly in vivo work.

Translational Science

Open, reproducible, benchmark-driven

Our research program prioritizes practical utility over novelty. Every model is evaluated against real-world drug discovery scenarios, not just leaderboard metrics.

Preprints, datasets, and open-source tools will be released as the platform matures.

View on GitHub
  • 01 Benchmark-first model evaluation
  • 02 Reproducible training and inference pipelines
  • 03 Calibrated uncertainty estimates
  • 04 Validated on real program data
JY

Jingjing Yan, Ph.D.

Founder, QuantisMol

Industry scientist with over eight years of experience spanning DMPK, ADME, translational science, bioanalysis, and oligonucleotide therapeutics. Chemistry Ph.D. with a growing focus on computational drug discovery and ADMET prediction.

Contributed to drug development programs at Eli Lilly, AstraZeneca, Glaukos, Biogen, and Medpace, with experience across experimental development, translational decision-making, external partnerships, and IND-enabling programs.

Let's work together

Interested in early access, research collaboration, or integrating ADMET prediction into your pipeline? We'd like to hear from you.