CAMBRIDGE, Mass., Aug 24 - Insilico Medicine (“Insilico”; HKEX: 3696), a clinical-stage generative artificial intelligence (AI)-driven drug discovery company, today announced the launch of the Open Drug Discovery and Development Consortium (O3DC) - www.o3dc.org , an open initiative addressing how computational drug discovery methods are evaluated, together with its first shared resource: a community-curated index of the benchmarks the field relies on.
The O3DC Benchmark Index catalogues hundreds of benchmarks across 10 categories, associated with 15 consortia and initiatives, spanning molecular property prediction, docking and pose prediction, binding affinity, generative design, retrosynthesis, target identification, clinical prediction, and AI agent evaluation. For each benchmark, it records what is measured, who maintains it, where the code lives, and whether that repository is still active, verified against GitHub each time the page loads.
It also records something no comparable catalogue does: the known caveat . The documented bias, limitation, or published criticism that a benchmark's own description does not mention.
“Benchmarks define what our field counts as progress,” said Alex Zhavoronkov, PhD, founder and co-CEO of Insilico Medicine. “The irony is that while we are great at uncovering a benchmark's flaws, we have nowhere to capture those insights. They get buried in the discussion section of a paper you’d already need to know about, all while the benchmark’s citation count keeps climbing. O3DC gives that knowledge a home-right alongside the benchmark itself.”
A standard industry test can easily be aced without ever touching the data it was designed to evaluate. While DUD-E has long served as a go-to benchmark for virtual screening, research reveals a critical bias: models can separate actives from decoys using ligand features alone, without capturing true protein-target interactions. Consequently, top benchmark scores rarely translate to real-world, structure-based screening ability. Thus, while DUD-E is not entirely obsolete, researchers must account for its architectural flaws rather than taking performance at face value. Similarly, PDBbind powers most machine-learned scoring functions while simultaneously underpinning CASF - their primary evaluation benchmark - introducing a data leakage and overlap rarely quantified in published literature. Further complicating model validation, PoseBusters demonstrated that several deep-learning docking tools can outperform classical methods on RMSD metrics while routinely producing poses that violate basic physical laws.
Although these critical limitations are well-documented in the literature and widely accepted, none are flagged when a researcher downloads the data. To bridge this gap, Insilico has launched the Open Drug Discovery and Development Consortium (O3DC), alongside its flagship shared resource: a community-curated index of the field's core benchmarks.
Radical Transparency: Open to All, Open About Limits
"An index like this only carries credibility if it holds its host organization to the exact same standard," said Alex Zhavoronkov, PhD, founder and co-CEO of Insilico Medicine. "We would rather face criticism in the open than claim a neutrality we cannot prove."
Since its founding, Insilico has nominated 31 preclinical candidates, received over 10 investigational new drug (IND) clearances, and compressed the timeline to PCC nomination to roughly 12 to 18 months, compared with the 2.5 to 4-plus years typical of traditional drug discovery. Its lead program, Rentosertib (ISM001-055), is a first-in-class, AI-discovered and AI-designed TNIK inhibitor now in Phase III development for IPF.
How to Participate
O3DC is open to researchers across academia, industry, and independent practice with no membership fees or exclusivity. The consortium is actively seeking contributors to update existing entries, catalog new benchmarks, and lead the curation of specific categories.
Access the index at www.o3dc.org . For inquiries and membership requests, contact mmaigym@insilicomedicine.com .
About Insilico Medicine
Insilico Medicine is a pioneering global biotechnology company dedicated to integrating artificial intelligence and automation technologies to accelerate drug discovery, drive innovation in the life sciences, and extend health longevity to people on the planet. The company was listed on the Main Board of the Hong Kong Stock Exchange on December 30, 2025, HKEX:3696.
By integrating AI and automation technologies and deep in-house drug discovery capabilities, Insilico is delivering innovative drug solutions for unmet needs including fibrosis, oncology, immunology, pain, and obesity and metabolic disorders. Additionally, Insilico extends the reach of Pharma.AI across diverse industries, such as advanced materials, agriculture, nutritional products and veterinary medicine. For more information, please visit www.insilico.com.