NYB.AI
Molecular docking and AI-assisted drug discovery · Health
How they use Nebius AI Cloud
NYB.AI runs molecular docking and discovery workloads on Nebius AI Cloud. Docking models how a candidate molecule fits a target protein. Nebius says NYB.AI screens billions of compounds to find candidates that bind to a disease target. NYB.AI says it ran more screening campaigns in parallel and cut compute time from months to hours for the workloads featured in its account. That figure describes computational feedback during early discovery, not the full drug-development process. Nebius says its platform’s stability and reliability help NYB.AI sustain long computational runs.
The infrastructure also supports Vecura, NYB.AI’s molecular-discovery platform. NYB.AI describes Vecura as an agentic AI platform that combines AI models and computational tools in accessible workflows for molecular discovery and life science research. NYB.AI is a company within NYB Group. Vecura is its product, not a separate customer.
Sources
3 sourcesNebius Molecular docking customer account
22 Jul 2026 · Nebius · Web page
Nebius says NYB.AI runs molecular docking and discovery workloads on Nebius AI Cloud, screens billions of compounds and scales campaigns in parallel. It says platform stability and reliability keep long runs moving. NYB.AI CTO Duy Trieu reports reducing compute time from months to a few hours.
Open original sourceNebius NYB.AI · full customer video
13 Jul 2026 · Nebius · Video
2:20–3:07: NYB.AI CTO Duy Trieu describes molecular discovery workloads running on Nebius and shorter computational feedback cycles. The full 3:47 audiovisual recording was reviewed.
Open original source at 2:20Company context
nyb.aiNYB.AI develops software and data tools for molecular discovery and life science research. Its flagship Vecura platform connects AI models, biological data, molecular analysis tools and computing resources to support compound screening, molecular docking and research planning. It serves pharmaceutical companies, biotechnology teams, ingredient developers and research groups. Its products also include LigoSPACE, a model for predicting drug–target interactions and bioactivity, and Vecurate, a curated library of nature-derived compounds. These tools help researchers identify and prioritize candidates for laboratory testing.
Recent updates
82 updatesNYB.AI adds eToxPred to Vecura
Vecura made eToxPred available to evaluate small molecules for predicted toxicity and synthetic accessibility. Users can supply molecular SMILES strings to help prioritize compounds before experimental work.
VecuraNYB.AI makes ScanNet available on Vecura
Vecura added ScanNet for predicting protein binding sites and epitopes from three-dimensional protein structures. The model produces residue-level predictions without requiring multiple sequence alignments.
VecuraNYB.AI adds pyKVFinder to Vecura
Vecura added pyKVFinder for detecting and characterizing ligand-binding cavities in protein structures. Users can compare pocket geometry, depth and hydropathy for downstream screening.
Vecura