Target and structure readiness
Resolve target identity, inspect experimental or predicted protein structures, prepare receptors, and retain the structure source used by each run.
Structure-based drug design and hit identification
Molecular docking and virtual screening with inspectable evidence.
Move from a prepared protein target and binding pocket to ranked, reviewable ligand poses. Keep screening libraries, docking settings, interactions, scores, uncertainty, and downstream candidate decisions connected.
Molecular dockingVirtual screeningSBDDBinding-pocket detectionPose analysisProtein-ligand interactions
A traceable structure-based workflow
Screen compound libraries without losing the assumptions behind the rank.
Molecular docking is most useful when target preparation, pocket choice, ligand state, scoring protocol, and pose quality remain available for review. MolexIO treats a virtual screen as a scientific run—not a detached spreadsheet of scores.
Binding-pocket detection
Compare candidate sites and consensus pocket evidence while keeping pocket druggability distinct from ligand drug-likeness.
Compound-library preparation
Standardize ligands, apply explicit physicochemical or medicinal-chemistry filters, and preserve compound identity and source provenance.
Docking and rescoring
Run capability-aware docking funnels, compare supported scoring signals, and route selected poses into physics-based refinement when appropriate.
Pose and interaction analysis
Inspect 3D binding modes, protein-ligand contacts, pose quality, strain, and rank together rather than selecting by a single score.
Hit triage and handoff
Carry prioritized hits into ADMET, off-target, QSAR, analog design, MM-GBSA, FEP/RBFE, and experimental review with the original run lineage intact.
From target to prioritized hits
A virtual screening funnel built for scientific review.
- 01
Define the target
Select the protein structure, preparation protocol, binding site, and scientific question for the screen.
- 02
Build the library
Choose source molecules, standardization rules, filters, protonation and stereochemistry policy, and funnel size.
- 03
Dock and inspect
Generate poses, rank candidates, review interactions and pose quality, and identify artifacts or unsupported conclusions.
- 04
Refine and decide
Combine structural signals with ADMET, selectivity, chemical novelty, synthesis, and assay evidence for hit selection.
Scientific boundary
A docking score is not an experimental binding affinity.
Docking proposes plausible protein-ligand poses and supports comparative ranking under a defined protocol. It does not establish biochemical potency, selectivity, efficacy, or safety. MolexIO keeps docking, rescoring, predicted affinity, and measured assay values labeled by evidence type so a visually convincing pose does not become an unsupported biological claim.
Bring your target and screening question.
Review how MolexIO connects pocket evidence, virtual screening, pose analysis, ADMET, and candidate progression for your discovery workflow.