the honest side-by-side
choose the route that fits the question.
not every question needs the same system. compare what each option runs, what it records, and how you reach it — and where something else is the better call.
one structural difference up front: you are not locked to one vendor's stack — anthropic direct or through openrouter, across the model families your plan includes — or bring your own key once you sign in.
11 options, same rows
what each option runs, and what it can show you afterwards.
| platform | evidence — what it runs | what feeds what | record | access | self-host |
|---|---|---|---|---|---|
| .bloom*500+ biomedical tools and 50+ databases, composed by ivy biosciences | runs the models — folding and docking on GPUs, admet and retrosynthesis on CPU — hands parts of a question to sub-agents, and results name the tool and job that produced them | Ivy, inside one question — each job's output feeds the next as a job reference | signed-in runs from the web app, the terminal, curl or MCP leave a tamper-evident record you can check, and so does a guest chat, from the browser tab it is open in, while the guest session lasts. edit a row and the chain breaks at the verifier | free tier + paid plans + enterprise self-host | enterprise, until the planned source release — needs a GPU compute provider, Clerk and S3 |
| schrödingercomputational platform for molecular discovery and design | runs physics simulation you drive from its GUI (maestro) + python api | workflows you build in maestro or its python api | not advertised | via sales — no public price list | installs on your own linux, mac or windows machines and clusters; also deploys to cloud |
| sandboxaqlarge quantitative models for physics-grounded drug discovery (aqbiosim) | runs its quantitative models on its own compute; integration with chat assistants is listed as coming soon | not advertised | not advertised | enterprise licensing, mcp integration or co-development — no public price list | advertises keeping your models and data inside your walls |
| openeye / cadenceai- and physics-powered molecular design | runs docking, shape search and simulation in orion or its toolkits, driven from its UI or python | floes you build in orion, from its ui or python | not advertised | commercial licence; free academic research licence | toolkits install locally with a licence file; orion runs in its cloud |
| benchsci (emet)agentic evidence workbench over a curated knowledge graph | agentic skills that reason over evidence already in its graph; no folding, docking or simulation | no compute to chain — its skills reason over evidence already in its graph | claims trace to literature, not to a run | enterprise contract | no — saas only |
| benchling aiai built into the benchling notebook and registry | runs hosted models on GPUs; agents register molecules, write notebook entries and process results; models chain as steps in larger workflows | models run as steps in larger workflows, beside your eln and registry data | advertises audit trails for ai actions and gxp / 21 cfr part 11 compliance | benchling subscription; free access for academic scientists | not advertised — benchling's cloud |
| amazon bio discoveryagentic app for lab-in-the-loop antibody design | agents pick and run hosted antibody models in a no-code app, then send top designs to partner labs for synthesis and assays | its agents chain hosted antibody models, then hand designs to partner labs | advertises experiment history and lineage | free academic tier + paid monthly plans + enterprise; no existing aws account needed | not advertised — runs in aws, no infrastructure to deploy |
| tamarind biomanaged compute for 300+ ai molecular design tools | runs published models on its GPUs at batch scale; pipelines feed one tool's output into the next, from the web app, api, cli, mcp or its agents | pipelines you build feed one tool's output into the next; its design agent runs binder campaigns | not advertised | free tier + paid plans + enterprise; agents can provision a trial key without signing up | not advertised — hosted on its own cloud |
| claude science (anthropic)research app (beta) with life-sciences connectors and skills | claude writes and runs analysis code — including folding and docking models such as boltz-2 and diffdock — on your machines, your cluster or your own modal account | code claude writes and runs on your own machines, cluster or modal account | advertises provenance per result: the code, environment and conversation behind it | pro, max, team and enterprise plans; compute billed by the provider you connect | the app and compute run on machines you choose; model calls go to anthropic |
| phylo / biomni labagentic biology workspace (biomni lab) | agents run analyses across its integrated tools and data | agents run analyses across its integrated tools and data | keeps the code, sources and execution details behind each analysis | free tier + paid plans + enterprise | enterprise: customer-hosted VPC; the public biomni agent code self-hosts |
| tooluniverse (harvard)open toolkit for building ai scientist agents from any llm | your own agent calls its tools over mcp, a cli or python; most tools query a data provider, and local ml tools run on your machine | your own agent calls one tool after another over mcp, a cli or python | not advertised | free; you install and run it | yes — runs locally |
- .bloom*500+ biomedical tools and 50+ databases, composed by ivy biosciences
- evidence — what it runs
- runs the models — folding and docking on GPUs, admet and retrosynthesis on CPU — hands parts of a question to sub-agents, and results name the tool and job that produced them
- what feeds what
- Ivy, inside one question — each job's output feeds the next as a job reference
- record
- signed-in runs from the web app, the terminal, curl or MCP leave a tamper-evident record you can check, and so does a guest chat, from the browser tab it is open in, while the guest session lasts. edit a row and the chain breaks at the verifier
- access
- free tier + paid plans + enterprise self-host
- self-host
- enterprise, until the planned source release — needs a GPU compute provider, Clerk and S3
- schrödingercomputational platform for molecular discovery and design
- evidence — what it runs
- runs physics simulation you drive from its GUI (maestro) + python api
- what feeds what
- workflows you build in maestro or its python api
- record
- not advertised
- access
- via sales — no public price list
- self-host
- installs on your own linux, mac or windows machines and clusters; also deploys to cloud
- sandboxaqlarge quantitative models for physics-grounded drug discovery (aqbiosim)
- evidence — what it runs
- runs its quantitative models on its own compute; integration with chat assistants is listed as coming soon
- what feeds what
- not advertised
- record
- not advertised
- access
- enterprise licensing, mcp integration or co-development — no public price list
- self-host
- advertises keeping your models and data inside your walls
- openeye / cadenceai- and physics-powered molecular design
- evidence — what it runs
- runs docking, shape search and simulation in orion or its toolkits, driven from its UI or python
- what feeds what
- floes you build in orion, from its ui or python
- record
- not advertised
- access
- commercial licence; free academic research licence
- self-host
- toolkits install locally with a licence file; orion runs in its cloud
- benchsci (emet)agentic evidence workbench over a curated knowledge graph
- evidence — what it runs
- agentic skills that reason over evidence already in its graph; no folding, docking or simulation
- what feeds what
- no compute to chain — its skills reason over evidence already in its graph
- record
- claims trace to literature, not to a run
- access
- enterprise contract
- self-host
- no — saas only
- benchling aiai built into the benchling notebook and registry
- evidence — what it runs
- runs hosted models on GPUs; agents register molecules, write notebook entries and process results; models chain as steps in larger workflows
- what feeds what
- models run as steps in larger workflows, beside your eln and registry data
- record
- advertises audit trails for ai actions and gxp / 21 cfr part 11 compliance
- access
- benchling subscription; free access for academic scientists
- self-host
- not advertised — benchling's cloud
- amazon bio discoveryagentic app for lab-in-the-loop antibody design
- evidence — what it runs
- agents pick and run hosted antibody models in a no-code app, then send top designs to partner labs for synthesis and assays
- what feeds what
- its agents chain hosted antibody models, then hand designs to partner labs
- record
- advertises experiment history and lineage
- access
- free academic tier + paid monthly plans + enterprise; no existing aws account needed
- self-host
- not advertised — runs in aws, no infrastructure to deploy
- tamarind biomanaged compute for 300+ ai molecular design tools
- evidence — what it runs
- runs published models on its GPUs at batch scale; pipelines feed one tool's output into the next, from the web app, api, cli, mcp or its agents
- what feeds what
- pipelines you build feed one tool's output into the next; its design agent runs binder campaigns
- record
- not advertised
- access
- free tier + paid plans + enterprise; agents can provision a trial key without signing up
- self-host
- not advertised — hosted on its own cloud
- claude science (anthropic)research app (beta) with life-sciences connectors and skills
- evidence — what it runs
- claude writes and runs analysis code — including folding and docking models such as boltz-2 and diffdock — on your machines, your cluster or your own modal account
- what feeds what
- code claude writes and runs on your own machines, cluster or modal account
- record
- advertises provenance per result: the code, environment and conversation behind it
- access
- pro, max, team and enterprise plans; compute billed by the provider you connect
- self-host
- the app and compute run on machines you choose; model calls go to anthropic
- phylo / biomni labagentic biology workspace (biomni lab)
- evidence — what it runs
- agents run analyses across its integrated tools and data
- what feeds what
- agents run analyses across its integrated tools and data
- record
- keeps the code, sources and execution details behind each analysis
- access
- free tier + paid plans + enterprise
- self-host
- enterprise: customer-hosted VPC; the public biomni agent code self-hosts
- tooluniverse (harvard)open toolkit for building ai scientist agents from any llm
- evidence — what it runs
- your own agent calls its tools over mcp, a cli or python; most tools query a data provider, and local ml tools run on your machine
- what feeds what
- your own agent calls one tool after another over mcp, a cli or python
- record
- not advertised
- access
- free; you install and run it
- self-host
- yes — runs locally
| platform | fold | dock | admet | retro | chained by |
|---|---|---|---|---|---|
| .bloom* | ✓ esmfold, boltz-2, chai-1 | ✓ diffdock | ✓ admet-ai | ✓ aizynthfinder | Ivy, the agent, in one question |
| schrödinger | not advertised | ✓ glide | not advertised | not advertised | you, in maestro or python |
| sandboxaq | not advertised | not advertised | not advertised | not advertised | not advertised |
| openeye / cadence | not advertised | ✓ gigadock | ✓ solubility + hERG models | not advertised | you, as orion floes |
| benchsci (emet) | not advertised | not advertised | not advertised | not advertised | its agentic skills, over existing evidence |
| benchling ai | ✓ alphafold, chai, boltz | not advertised | ✓ inductive bio, lilly tunelab | not advertised | its agents and science foundries |
| amazon bio discovery | ✓ boltz-2 (antibody complexes) | not advertised | not advertised | not advertised | its agents, for antibody design |
| tamarind bio | ✓ alphafold, boltz | ✓ diffdock, autodock vina | ✓ admet | ✓ retrochimera (single-step) | pipelines you build, or its design agent |
| claude science (anthropic) | ✓ alphafold2, boltz-2, chai-1, esmfold2 | ✓ diffdock (skill) | not advertised | not advertised | code claude writes, on your compute |
| phylo / biomni lab | ✓ structure prediction (model not named) | not advertised | not advertised | not advertised | agents in biomni lab |
| tooluniverse (harvard) | ✓ boltz (through its api) | ✓ protein docking (model not named) | ✓ admet-ai (local install) | not advertised | your own agent |
- .bloom*
- fold
- ✓ esmfold, boltz-2, chai-1
- dock
- ✓ diffdock
- admet
- ✓ admet-ai
- retro
- ✓ aizynthfinder
- chained by
- Ivy, the agent, in one question
- schrödinger
- fold
- not advertised
- dock
- ✓ glide
- admet
- not advertised
- retro
- not advertised
- chained by
- you, in maestro or python
- sandboxaq
- fold
- not advertised
- dock
- not advertised
- admet
- not advertised
- retro
- not advertised
- chained by
- not advertised
- openeye / cadence
- fold
- not advertised
- dock
- ✓ gigadock
- admet
- ✓ solubility + hERG models
- retro
- not advertised
- chained by
- you, as orion floes
- benchsci (emet)
- fold
- not advertised
- dock
- not advertised
- admet
- not advertised
- retro
- not advertised
- chained by
- its agentic skills, over existing evidence
- benchling ai
- fold
- ✓ alphafold, chai, boltz
- dock
- not advertised
- admet
- ✓ inductive bio, lilly tunelab
- retro
- not advertised
- chained by
- its agents and science foundries
- amazon bio discovery
- fold
- ✓ boltz-2 (antibody complexes)
- dock
- not advertised
- admet
- not advertised
- retro
- not advertised
- chained by
- its agents, for antibody design
- tamarind bio
- fold
- ✓ alphafold, boltz
- dock
- ✓ diffdock, autodock vina
- admet
- ✓ admet
- retro
- ✓ retrochimera (single-step)
- chained by
- pipelines you build, or its design agent
- claude science (anthropic)
- fold
- ✓ alphafold2, boltz-2, chai-1, esmfold2
- dock
- ✓ diffdock (skill)
- admet
- not advertised
- retro
- not advertised
- chained by
- code claude writes, on your compute
- phylo / biomni lab
- fold
- ✓ structure prediction (model not named)
- dock
- not advertised
- admet
- not advertised
- retro
- not advertised
- chained by
- agents in biomni lab
- tooluniverse (harvard)
- fold
- ✓ boltz (through its api)
- dock
- ✓ protein docking (model not named)
- admet
- ✓ admet-ai (local install)
- retro
- not advertised
- chained by
- your own agent
- positioning: 500+ biomedical tools and 50+ databases, composed by ivy biosciences
- source: FSL-1.1-Apache-2.0 licensed; source release planned
- access: free tier + paid plans + enterprise self-host
- scope: end-to-end: target → folding → docking → admet → retrosynthesis
- self-host: enterprise, until the planned source release — needs a GPU compute provider, Clerk and S3
- positioning: computational platform for molecular discovery and design
- source: source not published
- access: via sales — no public price list
- scope: docking (glide), free energy (fep+), molecular dynamics (desmond)
- self-host: installs on your own linux, mac or windows machines and clusters; also deploys to cloud
- positioning: large quantitative models for physics-grounded drug discovery (aqbiosim)
- source: platform source not published; some models released openly
- access: enterprise licensing, mcp integration or co-development — no public price list
- scope: physics- and chemistry-grounded simulation of molecular behaviour and interactions
- self-host: advertises keeping your models and data inside your walls
- positioning: ai- and physics-powered molecular design
- source: source not published; licence file required
- access: commercial licence; free academic research licence
- scope: docking, ROCS shape search, free energy, pre-trained solubility + hERG models
- self-host: toolkits install locally with a licence file; orion runs in its cloud
- positioning: agentic evidence workbench over a curated knowledge graph
- source: closed source
- access: enterprise contract
- scope: papers, patents, reagents + preclinical evidence — no native compute models
- self-host: no — saas only
- positioning: ai built into the benchling notebook and registry
- source: source not published
- access: benchling subscription; free access for academic scientists
- scope: structure prediction (alphafold, chai, boltz) and admet models beside your eln and registry data; docking and retrosynthesis not advertised
- self-host: not advertised — benchling's cloud
- positioning: agentic app for lab-in-the-loop antibody design
- source: source not published
- access: free academic tier + paid monthly plans + enterprise; no existing aws account needed
- scope: antibody design, from binding affinity to developability; small molecules not advertised
- self-host: not advertised — runs in aws, no infrastructure to deploy
- positioning: managed compute for 300+ ai molecular design tools
- source: platform source not published; runs published models
- access: free tier + paid plans + enterprise; agents can provision a trial key without signing up
- scope: design, folding, docking, md, admet and single-step retrosynthesis models
- self-host: not advertised — hosted on its own cloud
- positioning: research app (beta) with life-sciences connectors and skills
- source: source not published
- access: pro, max, team and enterprise plans; compute billed by the provider you connect
- scope: genomics, single-cell, proteomics, structural biology and cheminformatics via connectors and skills
- self-host: the app and compute run on machines you choose; model calls go to anthropic
- positioning: agentic biology workspace (biomni lab)
- source: biomni lab: source not published; the stanford biomni agent's code is public
- access: free tier + paid plans + enterprise
- scope: 300+ databases, software systems and analytical tools; literature, experiment design, omics analysis, structure prediction and design
- self-host: enterprise: customer-hosted VPC; the public biomni agent code self-hosts
- positioning: open toolkit for building ai scientist agents from any llm
- source: apache-2.0, public on github and pypi
- access: free; you install and run it
- scope: 1000+ machine learning models, datasets, apis and scientific packages; 68 pre-built research workflows
- self-host: yes — runs locally
where it loses
reach for something else when the question is narrower.
- schrödinger · openeye
physics-grade free-energy work on a clinical candidate.
you'll be done sooner there. .bloom* is for the loop before it: triage a series with computed, cited evidence, then hand the survivors to the physics.
- emet (benchsci)
reasoning over curated literature and reagent evidence, including a closed-access corpus you cannot crawl.
its claims trace to literature; it can't run a fold or a dock, so it can't make evidence that isn't in the graph yet.
- claude science
your data and compute already live on your laptop, cluster or modal account, and you want an agent that writes and runs the analysis code there.
it writes the code and you run it on your own compute; admet and retrosynthesis aren't advertised. .bloom* chains the jobs on hosted compute and, signed in, keeps a tamper-evident record.
- benchling ai
your data already lives in benchling and you need gxp / 21 cfr part 11 records around it.
its models sit beside your eln; docking and retrosynthesis aren't advertised. .bloom* chains fold → dock → admet → retro in one question, and exports to benchling when you're done.
- amazon bio discovery
you're optimising antibodies and want the designs synthesised and assayed by partner labs.
it's antibody-only and no-code; .bloom* docks, scores admet and plans the synthesis for small molecules, from the browser, the terminal, curl or MCP.
- phylo / biomni lab
the question is omics analysis, literature or experiment design, worked through by a team in one shared environment.
it keeps the code and execution details behind each analysis; docking, admet and retrosynthesis aren't advertised. .bloom* chains them in one question and, signed in, keeps a tamper-evident record.
- tooluniverse
you want a free, local catalogue of database and api lookups to hand your own agent.
your agent does the chaining and the local models run on your machine; .bloom* runs the gpu models for you, chains the jobs and, signed in, records each step tamper-evidently.
what only .bloom* does in this set
the run is the product: computed, kept, checkable.
- tamper-evident
signed-in runs leave a tamper-evident record you can check.
edit a row and the chain breaks at the verifier. it detects modification; it does not prevent it, and it is not access control.
see how the record works - chains the jobs
folding and docking on GPUs, then admet and retrosynthesis — Ivy chains them in one question, each job's output feeding the next, on hosted compute with no cloud account of your own.
- won't fabricate
a runtime gate refuses to dock or predict on a SMILES no tool returned in the chat; citations are grounded and deduped.
- one agent, every surface
the web app, curl to /api/v1/orchestrate, the ivybloom terminal app and any MCP client all reach Ivy; a single tool job can also be dispatched directly with curl to /api/v1/jobs, ivybloom run, or a studio project.
see every way in - shareable by link
token links with no-auth guest viewers for chats, files, jobs, and documents — hand a reviewer the result, no account.
- real-time
~20Hz streaming and live job + card updates.
- FSL-licensed
FSL-1.1-Apache-2.0 licensed; source release planned — the whole platform, to read and run yourself once it ships. phylo's public biomni agent code and tooluniverse (apache-2.0) are readable today.
compute and the bench
computation narrows the set. the bench still decides.
| application | computational method | wet-lab analog | where accuracy holds |
|---|---|---|---|
| compound screening | computational virtual screening — hours to days | high-throughput screening (HTS) — weeks to months | good correlation with experimental binding |
| ADMET prediction | ML property predictors — seconds to minutes | in vivo PK/PD studies — weeks per study | strong performance on well-represented chemotypes |
| structure determination | AI structure prediction — seconds to minutes | X-ray crystallography / cryo-EM — months to years | near-experimental backbones for many well-studied targets; weaker on novel folds |
| lead optimization | generative molecular design — hours to days for designs | traditional medicinal chemistry — weeks per design-make-test cycle | dependent on scoring function quality |
| binding affinity | ML-based scoring — milliseconds per prediction | SPR / ITC / biochemical assays — days per compound | moderate correlation with experimental values |
| toxicity assessment | AI toxicity prediction — seconds per prediction | in vivo toxicology studies — weeks to months per study | good sensitivity for known mechanisms |
| crystal structure analysis | automated XRD analysis — minutes to hours | manual XRD analysis — days to weeks | strong performance for known phases |
- compound screening
- computational method
- computational virtual screening — hours to days
- wet-lab analog
- high-throughput screening (HTS) — weeks to months
- where accuracy holds
- good correlation with experimental binding
- ADMET prediction
- computational method
- ML property predictors — seconds to minutes
- wet-lab analog
- in vivo PK/PD studies — weeks per study
- where accuracy holds
- strong performance on well-represented chemotypes
- structure determination
- computational method
- AI structure prediction — seconds to minutes
- wet-lab analog
- X-ray crystallography / cryo-EM — months to years
- where accuracy holds
- near-experimental backbones for many well-studied targets; weaker on novel folds
- lead optimization
- computational method
- generative molecular design — hours to days for designs
- wet-lab analog
- traditional medicinal chemistry — weeks per design-make-test cycle
- where accuracy holds
- dependent on scoring function quality
- binding affinity
- computational method
- ML-based scoring — milliseconds per prediction
- wet-lab analog
- SPR / ITC / biochemical assays — days per compound
- where accuracy holds
- moderate correlation with experimental values
- toxicity assessment
- computational method
- AI toxicity prediction — seconds per prediction
- wet-lab analog
- in vivo toxicology studies — weeks to months per study
- where accuracy holds
- good sensitivity for known mechanisms
- crystal structure analysis
- computational method
- automated XRD analysis — minutes to hours
- wet-lab analog
- manual XRD analysis — days to weeks
- where accuracy holds
- strong performance for known phases
wet-lab validation remains the gold standard for regulatory approval and clinical translation. predictions should guide experimental design, not replace it.
timelines, compound counts and costs below are illustrative orders of magnitude, not measured results from .bloom* runs.
- cost: orders of magnitude lower vs. significant reagent and infrastructure costs
- throughput: thousands to tens of thousands of compounds; scales with plan concurrency vs. hundreds of thousands of compounds
- accuracy: good correlation with experimental binding vs. gold standard (direct measurement)
- best for: early-stage hit identification, large library triage, resource-constrained programs
- cost: negligible per compound vs. thousands per compound
- throughput: thousands per hour vs. tens of compounds per study
- accuracy: strong performance on well-represented chemotypes vs. gold standard (real biological systems)
- best for: early compound filtering, prioritization before synthesis, ADMET optimization cycles
- cost: negligible per structure vs. tens to hundreds of thousands per structure
- throughput: thousands per day vs. few structures per month
- accuracy: near-experimental backbones for many well-studied targets; weaker on novel folds vs. atomic resolution (1–3 Å typical)
- best for: initial structure hypothesis, targets without experimental structures, rapid iteration
- cost: fraction of traditional campaigns vs. significant per campaign
- throughput: thousands of candidate designs per campaign vs. 50–200 compounds synthesized
- accuracy: dependent on scoring function quality vs. direct SAR confirmation
- best for: rapid scaffold exploration, multi-parameter optimization, breaking design deadlocks
- cost: negligible per prediction vs. hundreds to thousands per compound
- throughput: thousands per run vs. tens to hundreds per day
- accuracy: moderate correlation with experimental values vs. direct kd/ki measurement
- best for: compound ranking, virtual screening enrichment, SAR trend prediction
- cost: negligible per compound vs. tens to hundreds of thousands per study
- throughput: thousands per minute vs. A few compounds per study
- accuracy: good sensitivity for known mechanisms vs. regulatory gold standard
- best for: early toxicity flagging, scaffold selection, reducing late-stage failures
- cost: significantly lower per analysis vs. significant per study
- throughput: hundreds of patterns per day vs. A few per day
- accuracy: strong performance for known phases vs. gold standard with expert interpretation
- best for: rapid phase identification, polymorph screening, high-throughput crystallography
models across the predict, analyze, explore, design and omics domains — unified in one platform with 50+ scientific databases instead of fragmented across commercial tools.
- accuracy: strong accuracy on benchmark datasets
- speed: under a minute per structure vs. months for experimental methods
- cost: orders of magnitude lower cost per structure
- features: single-sequence or uniProt-ID input, per-residue pLDDT confidence
- accuracy: strong performance on standard benchmarks
- speed: minutes per complex; diffDock needs no predefined binding site
- cost: fraction of the cost of commercial licenses
- features: confidence-ranked poses from a structure and a SMILES
- accuracy: strong top-1 success rate on standard benchmarks
- speed: minutes per protein
- cost: open-source vs. bundled commercial licenses
- features: druggability scoring, alphaFold-structure model, residue-level pockets
- accuracy: comparable fit quality with automated processing
- speed: faster iteration with automated refinement
- cost: open-source vs. commercial licenses
- features: automated refinement, multiphase refinement, background and peak fitting
- accuracy: high match rate on known phases
- speed: seconds per search
- cost: open-access vs. subscription databases
- features: element, formula and space-group filtering; similarity search
- accuracy: high validity and novelty rates with multi-objective optimization
- speed: hundreds to thousands of molecules per run vs. a handful per week manually
- cost: lower cost per campaign; the generators need the grow plan
- features: fragment-aware encoding, reinforcement learning, custom scoring
- accuracy: strong AUC and correlation on standard endpoints
- speed: seconds per compound vs. weeks per experimental panel
- cost: negligible per-compound cost vs. thousands per compound experimentally
- features: broad ADMET endpoint coverage, organ-specific toxicity, drugBank-percentile context
- accuracy: route search with in-stock checks against the ZINC building-block set
- speed: minutes per route vs. hours or days manually
- cost: open-source vs. expensive commercial licenses
- features: automated route search, scoring, and in-stock checks
- accuracy: high-precision named entity recognition across biomedical domains
- speed: hundreds of abstracts per query in seconds vs. a few per hour manually
- cost: open-source vs. commercial NLP tools
- features: entity extraction, pubTator relation mining, semantic search
- accuracy: multi-source aggregation from 20+ databases in one query
- speed: seconds per query; batches of up to 100 variants (gnomAD up to 1,000)
- cost: core variant lookups included on the free plan
- features: multi-database aggregation, population frequencies
- accuracy: live clinicalTrials.gov and NCI coverage with structured protocol data
- speed: real-time queries vs. delayed commercial updates
- cost: free access vs. expensive commercial subscriptions
- features: protocol details, endpoints, locations, cross-referencing
real programs chain techniques together. here is how an integrated compute pipeline compares to the traditional route, from hit discovery to preclinical. bracketed labels are the minimum plan for a compute step; bench steps carry none.timelines, compound counts and costs below are illustrative orders of magnitude, not measured results from .bloom* runs.
hit discovery — identifying active compounds
lead optimization — improving potency & properties
preclinical ADMET & safety — predicting clinical success
translatability: learned docking is competitive on standard benchmarks but below physics-based docking on pose accuracy, and ADMET predictions are strongest on well-represented chemotypes — so compute triages and the bench decides.
timelines, compound counts and costs below are illustrative orders of magnitude, not measured results from .bloom* runs.
one week (5 working days)
- generate a predicted structure (if needed)
- analyze binding site, druggability assessment
- set up virtual screening parameters
- dock a focused library of thousands to tens of thousands of compounds
- ADMET filtering on the top-ranked hits
- cluster and diversity analysis
- rank 100-500 compounds for purchase or synthesis
- retrosynthesis analysis for top candidates
- purchase/synthesis queue ready
- design and optimize one biochemical assay
- test 50-100 compounds in primary screen
- analyze results and identify 5-10 hits
- order compounds for follow-up (wait 1-2 weeks)
- synthesize 2-5 analog compounds
- purify and characterize (NMR, MS)
- submit for single-point activity testing
one month (~20 working days)
- dock focused libraries against 3-5 targets
- complete ADMET profiling on all hits
- identify 100-200 compounds for synthesis
- test 100-200 prioritized compounds
- confirm which prioritized compounds are active
- full dose-response on actives
- experimental ADMET on top 20
- generate analogs of the best hits
- multi-objective scoring (potency + ADMET + selectivity)
- 30-50 optimized analogs queued for synthesis
- complete primary HTS screen (if assay ready)
- test 500-2,000 compounds
- identify 20-50 initial hits
- begin hit confirmation assays
- dose-response on confirmed hits
- synthesize 10-20 analogs
- initial selectivity counter-screens
- basic solubility/stability checks
the gap compounds: traditional steps are sequential and resource-constrained, while compute parallelizes and front-loads decisions — week 1, far more compounds evaluated; month 1, a first optimization cycle vs. still in hit confirmation. more data points per unit of researcher time.
benchmarking methodology
how the claims on this page are made.
- total cost of ownership: licensing, infrastructure, and personnel costs
- computational efficiency: GPU utilization, energy consumption, and processing time
- scalability: performance scaling across different computational loads
- time-to-insight: end-to-end workflow efficiency from design to results
- performance results are specific to tested use cases and may vary with dataset characteristics
- cost savings depend on scale of operations, existing infrastructure, and workflow requirements
- we recommend a pilot study on your own use case to validate performance claims
questions about methodology: [email protected]
see exactly which capabilities unlock at each tier, organized by research domain.