Rank your compound series before you synthesize any of them.
Alkira scores each candidate on binding affinity, toxicity risk, and synthesizability, returning a ranked shortlist so bench chemists work only on molecules that clear all three filters.
| Compound | Binding | Tox Risk | Synth % | Rank |
|---|---|---|---|---|
| KB-4821 | 8.2 | Low | 85% | 1 |
| AL-0934 | 7.9 | Low | 78% | 2 |
| MB-2217 | 8.5 | Medium | 54% | 3 |
| TR-6688 | 6.8 | Low | 92% | 4 |
| CK-1055 | 7.1 | High | 71% | filtered |
The bottleneck
Synthesis time is the scarcest resource in early discovery.
Medicinal chemists spend weeks synthesizing a series only to find that most candidates fail the same predictable filters. Binding pocket geometry, metabolic liability, and step count are computable before any molecule touches a flask.
Alkira runs those filters computationally first, so the bench queue contains only compounds that have already cleared the most common failure modes.
Synthesis is expensive and slow
A single compound can take 2 to 6 weeks of bench time. Without pre-screening, most of that effort goes toward molecules that fail predictable filters.
Series assessment is manual and slow
Chemists assess dozens of candidates using separate docking tools, tox models, and retrosynthesis software. Combining scores into a ranked shortlist takes days.
Bad picks erode program momentum
Late-stage failures compound. Each avoidable failure delays the program and consumes budget that could support additional series exploration.
Three-filter scoring
One upload. Three scores. A ranked shortlist in 90 seconds.
Upload your SMILES file and Alkira runs binding, tox, and synthesizability in parallel. The output is a ranked table your team can act on immediately.
Binding affinity scoring
Structure-based docking against your specified target pocket, returning predicted binding free energy for each candidate in the series.
Toxicity risk prediction
Multi-model ensemble trained on public ADMET datasets flags hERG liability, metabolic instability, and reactive group alerts, classifying each compound Low, Medium, or High.
Synthesizability estimation
Retrosynthesis-based scoring estimates achievable synthesis routes and reports a percent score reflecting ease of preparation from commercially available building blocks.
Research outcomes
Numbers from the bench teams using Alkira today
These figures reflect tool-workflow performance measured across research teams actively using Alkira on their compound series. Individual results vary by program.
"We ran a 40-compound series through Alkira before committing to synthesis. The scoring cut our queue to 15 molecules and the two flagged for high tox would have been our first two failures. That is three weeks of bench time recovered."
"The synthesizability scores align well with what we see on the bench. When Alkira gives something above 80 percent, it reliably comes together in four to six steps. Below 50 it is usually a multi-week project. That calibration alone is valuable."
Pricing
Straightforward pricing for individual researchers and teams
Start with a free ranking run. No credit card required.
Up to 500 compound submissions per month. Full three-filter scoring, CSV export, and run history.
Start free trialUnlimited submissions, shared run history, role-based access, and priority scoring queue.
Start free trialStop synthesizing molecules that were always going to fail.
Submit your compound series today and get a ranked shortlist in 90 seconds. No installation, no contract, one free run to start.