Computational Drug Discovery. Built for Biotech.
NeoStellarLabs was founded on a straightforward premise: most early-stage biotech companies identify compelling targets before they have the computational infrastructure to characterize them.
Structure prediction alone is not enough. Without MD simulation-validated conformational ensembles, rigorous druggability analysis, and structure-based virtual screening, a target remains a hypothesis — not a development candidate.
NeoStellarLabs delivers the full computational drug discovery workflow as a contracted service — structure prediction through hit identification — for teams that need institutional-grade analysis without building an in-house team.
Sharoon Akhtar, PhD
Dr. Akhtar earned his PhD in Cancer Biology from the Mayo Clinic Graduate School of Biomedical Sciences (Radisky Lab), where his doctoral research integrated GPU-accelerated molecular dynamics simulation, AlphaFold2-based structure prediction, and structure-based virtual screening to characterize novel oncology targets.
His computational work spans 14+ years of research experience, including 8 production MD simulation systems generating 277 GB of validated trajectory data. A first-author manuscript reporting key findings is currently under review at the Journal of Biological Chemistry (2026).
Every NeoStellarLabs project is executed by Dr. Akhtar directly. No junior associates. No outsourced computation. No account managers between you and the scientist doing the work.
Computational toolkit: AMBER · GROMACS · AlphaFold2/ColabFold · AutoDock Vina · GNINA · DiffDock · Fpocket · PyMOL · VMD · RNA-seq analysis · proteomics data integration
A Different Model
NeoStellarLabs operates on dedicated in-house RTX 5090 infrastructure — 32 GB VRAM, 32 CPU cores, 124 GB RAM — built specifically for the computational workloads early-stage biotech cannot afford to run on cloud credits or pay-per-hour clusters. Every simulation runs locally, on hardware we own and control.
Engagements are scoped as fixed-price contracts with defined deliverables. No retainer traps, no billable-hour ambiguity. You receive a proposal, a timeline, and a clear description of what will be delivered before any work begins. Payment is processed via Stripe invoice.
When you engage NeoStellarLabs, you work directly with the scientist running your analysis. There are no account managers, no project coordinators, and no handoffs to junior staff. The person who writes your proposal is the person executing the simulations and interpreting the results.
Who We Work With
NeoStellarLabs is structured for early-stage biotech and pharma companies that have identified a target and need rigorous computational characterization before committing to wet-lab investment.
Series A–C biotech with an identified target and no in-house computational biology team
Academic spinouts requiring institutional-grade analysis for IND-enabling data packages
Drug repurposing programs seeking structure-based evidence for new indications
Teams with AlphaFold2 or homology models that need simulation-validated conformational ensembles and druggability assessment
NeoStellarLabs does not provide general bioinformatics support, wet-lab services, or CRO-style milestone-based programs. Engagements are computational, scoped, and time-bound.
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