Natural-product intelligence
Bridge plants, compounds, measured activities, targets, and disease context across curated source records.
Integrated molecular discovery workspace
Drug discovery decisions your team can defend.
Connect pharmacognosy, target intelligence, virtual screening, molecular design, ADMET, and experimental evidence without losing the lineage between them.
ADMETproperty and safety signals
Dockingscreening and pose review
DMTAevidence across each cycle
The connected project surface
One place to inspect the molecule and the evidence around it.
MolexIO keeps structures, calculated properties, measured potency, provenance, and downstream decisions attached to the same project record.
Discovery Workspace
Project
Kinase lead series
Candidate triage
Prioritized molecules
CandidateSourceAffinityQEDDecision
A complete discovery environment
Scientific applications that share the same project memory.
Start from a plant, compound, target, or disease. Carry the resulting evidence into screening, design, safety, and reporting without rebuilding context.
Target and pocket readiness
Resolve target identity, inspect structures, detect pockets, and separate pocket druggability from ligand drug-likeness.
Virtual screening
Run capability-aware docking funnels, inspect poses, triage ranked hits, and retain complete run provenance.
Molecular design
Explore analogs, R-groups, chemical space, pharmacophores, and pocket-conditioned design from one candidate context.
ADMET and selectivity
Compare supported prediction engines, surface confidence, map structural liabilities, and package off-target evidence.
Decision and reporting
Combine MPO, assay feedback, model applicability, audit manifests, and claim-aware reports for transparent progression.
Computer-aided drug design, without fragmented evidence
Drug discovery software that connects prediction, simulation, and experimental data.
MolexIO brings computational chemistry, cheminformatics, and medicinal chemistry workflows into a single candidate record—from hit identification and structure-based drug design to ADME-Tox review, lead optimization, and the next DMTA decision.
ADME-Tox and DMPK
ADMET prediction with visible confidence and liabilities
Evaluate absorption, distribution, metabolism, excretion, toxicity, physicochemical descriptors, drug-likeness, and model applicability without presenting predictions as measurements.
Explore ADMET predictionSBDD and hit identification
Molecular docking and virtual screening with inspectable poses
Prepare targets, detect binding pockets, screen compound libraries, review protein-ligand interactions, and refine prioritized hits with traceable run settings.
Explore docking and screeningPharmacognosy and target intelligence
Natural-product drug discovery grounded in source evidence
Connect plants, natural compounds, targets, diseases, measured bioactivity, molecular properties, and downstream computational workflows.
Explore natural-product discoveryOne project, multiple entry points
Meet the question where the science begins.
Each workflow writes back to a shared compound, target, and evidence model, so teams can move between discovery modes without creating isolated results.
01
Trace a natural source to a defensible discovery hypothesis.
Search by plant, compound, target, or disease and inspect identity, source organism, measured potency, physicochemistry, and provenance together.
- Cross-source identity and synonym resolution
- Measured activity kept separate from predictions
- Direct handoff into ADMET, MPO, and screening
Camellia sinensisPlant
QuercetinCompound
PIK3CATarget
Breast cancerDisease context
Measured IC50 · source linked
02
Move from a prepared target to ranked, inspectable poses.
Resolve target readiness, detect candidate pockets, define the screening funnel, and review each candidate in its structural context.
- Protein preparation and pocket evidence
- Capability-aware docking and rescoring
- Pose, interactions, rank, and uncertainty together
TARGET
POCKET 01
POCKET 01
Pose confidenceHigh
03
Design around potency, exposure, selectivity, and synthesis.
Compare analogs on a shared decision surface and explore changes with explicit objectives instead of a single opaque score.
- Analog, R-group, MMPA, and chemical-space tools
- Multi-parameter optimization with visible weights
- ADMET, off-target, and retrosynthesis handoff
Affinity
ADMET
Novelty
Synthesis
04
Close the loop between design intent and assay reality.
Track candidate decisions through make-and-test queues, attach assay outcomes, and carry experimental feedback into the next design cycle.
- Assay requests and result normalization
- Decision history and candidate progression
- Evidence graph for review and reporting
DesignHypothesis
MakeSynthesis
TestAssay
AnalyzeEvidence
→↓
←↑
Evidence before confidence
Every claim carries its scientific boundary.
MolexIO distinguishes measurements, deterministic calculations, model predictions, and missing evidence. Teams can inspect what supports a decision and what still requires experimental confirmation.
Explore with your project01
MeasuredAssay value with source and conditions
Highest evidence02
CalculatedDeterministic descriptor or transformation
Reproducible03
PredictedModel result with engine and applicability
Advisory04
MissingExplicitly surfaced, never silently filled
Action requiredBuilt for scientific teams and research IT
A browser workspace with deployment choices that respect your data.
A shared view, shaped for each role
Keep chemistry, modeling, biology, and program decisions in sync.
Medicinal chemistryDesign and prioritize series
Computational chemistryRun and validate methods
Biology and DMPKConnect assays and liabilities
Program leadershipReview evidence and progression
Trust by architecture
Protect project IP before scaling access.
Identity, organization boundaries, auditable ownership, and evidence provenance are part of the application model—not marketing add-ons.
Project isolation
Every application request is tied to an authenticated organization and project boundary.
Account security
One-way password derivation, expiring opaque sessions, lockout protection, and single-use recovery links.
Scientific traceability
Inputs, engines, artifacts, and decision boundaries remain attached to each project run.
Bring your next question
See MolexIO on a discovery workflow that matters to your team.
Tell us where your current process slows down. We will shape the walkthrough around your data, methods, and decision points.
Natural-product discovery
Virtual screening and SBDD
ADMET and candidate triage
DMTA and evidence reporting
Drug discovery software FAQ
Questions scientific teams ask before connecting their workflows.
What is MolexIO?
MolexIO is browser-based computational drug discovery software that connects target intelligence, compound data, molecular docking, virtual screening, ADMET prediction, molecular design, and experimental evidence in one project workspace.
What does ADMET mean in drug discovery?
ADMET describes absorption, distribution, metabolism, excretion, and toxicity. MolexIO uses ADMET predictions and physicochemical properties to help prioritize compounds while keeping predicted values separate from measured assay results.
Does a molecular docking score prove binding affinity?
No. Docking proposes binding poses and supports ranking within a defined workflow; it does not replace experimental affinity or potency measurements. MolexIO keeps that scientific boundary visible in results and reports.
Which computer-aided drug design workflows are connected?
The platform connects structure-based drug design, ligand-based analysis, QSAR, pharmacophore and shape screening, molecular property and ADMET assessment, multi-parameter optimization, and evidence-aware DMTA workflows.