# Insilico DDD Benchmark — Nature-Portfolio-cited yardstick for drug-discovery AI

> The first standardised, decontaminated leaderboard that scores frontier AI on real drug-discovery work, from disease biology to preclinical candidate nomination.

- Org: Insilico Medicine
- Date: 2026-07-30
- Category: benchmark, tool
- Source: https://www.biospace.com/press-releases/insilico-medicine-launches-the-industrys-first-drug-discovery-and-development-ddd-benchmark-as-a-service-to-evaluate-frontier-ai-and-foundation-models-on-real-world-science
- Canonical page: https://ai-tldr.dev/releases/insilico-ddd-benchmark/

## In short

Insilico Medicine launched the Drug Discovery and Development (DDD) Benchmark as a Service: 300+ decontaminated tasks plus end-to-end candidate-nomination runs, with a public leaderboard at dddbench.insilico.com.

## What it is

The DDD Benchmark is a Benchmark-as-a-Service from Insilico Medicine that scores frontier and foundation models on real drug-discovery tasks. It runs on a two-suite design — Drug Discovery Foundations for component skills and Drug Candidate Essentials for end-to-end programs — with a public leaderboard hosted at dddbench.insilico.com.

## How it works

Drug Discovery Foundations runs 300+ evaluations across disease biology, molecular property prediction, retrosynthesis, structure-based design, and clinical development, using out-of-distribution test sets and rigorously decontaminated public data. Drug Candidate Essentials assesses whether a model can carry a program from hit identification through preclinical candidate nomination, anchored to Insilico's own 12+ years of validated pipeline work.

## Why it matters

Existing AI benchmarks for chemistry and biology are frequently contaminated, so an LLM can look great and still fail the real preclinical decisions a pharma team cares about. Insilico's DDD Benchmark uses out-of-distribution test sets pulled from actual industry programs — including its 31 nominated preclinical candidates and the Phase-III Rentosertib — giving buyers of foundation-model drug-discovery tools a like-for-like scorecard.

## Who it's for

pharma R&D leaders, foundation-model teams targeting biology, and evaluators comparing drug-discovery AI

## Try it

dddbench.insilico.com

## Quick facts

- Maker: Insilico Medicine
- Portal: dddbench.insilico.com
- Suite 1: Drug Discovery Foundations — 300+ decontaminated evaluations
- Suite 2: Drug Candidate Essentials — end-to-end hit → preclinical candidate
- Coverage: Disease biology, molecular property prediction, retrosynthesis, structure-based design, clinical dev
- Access: Any org with a chat-completions API; private assessments + verified leaderboard placement
- Anchored on: 12+ years of Insilico's validated programs (31 preclinical candidates)

## FAQ

### Why does drug-discovery AI need its own benchmark?

Insilico argues that most public AI benchmarks are contaminated: frontier models score highly by memorising test questions that leaked into training data, then fail on real preclinical candidate decisions. The DDD Benchmark uses out-of-distribution test sets and decontaminated public data drawn from Insilico's own 12+ years of validated programs, so contamination cannot pump the score.

### What exactly does the DDD Benchmark measure?

DDD ships two suites. Drug Discovery Foundations runs 300+ evaluations across disease biology, molecular property prediction and optimisation, retrosynthesis, structure-based design, and clinical development. Drug Candidate Essentials scores an end-to-end program from hit identification through preclinical candidate nomination, anchored to Insilico's real pipeline (which has nominated 31 preclinical candidates and put Rentosertib/ISM001-055 into Phase III).

### Who can submit to the DDD leaderboard?

The DDD Benchmark is a Benchmark-as-a-Service — any organization with a model accessible through a standard chat-completions API can request an assessment. Insilico offers private evaluations, verified score reports, and optional placement on the public leaderboard at dddbench.insilico.com.

## Links

- [BioSpace Release](https://www.biospace.com/press-releases/insilico-medicine-launches-the-industrys-first-drug-discovery-and-development-ddd-benchmark-as-a-service-to-evaluate-frontier-ai-and-foundation-models-on-real-world-science)
- [Benchmark Portal](https://dddbench.insilico.com)
- [EurekAlert](https://www.eurekalert.org/news-releases/1124169)
- [News-Medical](https://www.news-medical.net/news/20260730/Insilico-unveils-standardized-evaluation-framework-to-validate-AI-driven-drug-discovery-models.aspx)