Screen, dock, and rank small molecules

ProteinIQ brings the computational parts of that process into one place. You can prepare targets and ligands, screen or generate compounds, inspect docking poses, and compare ADMET signals while retaining the structures, scores, settings, and files behind each result. Start with a target structure and a compound or library, then choose the workflow that fits the question. ProteinIQ runs the selected methods and keeps their native outputs available for review, export, and the next decision in the discovery loop.

ProteinIQ supports small molecule drug discovery workflows for target preparation, ligand preparation, property filtering, docking, ADMET review, toxicity screening, and follow-up structure analysis. You can run the steps as a connected workflow or open the individual upstream tools when you only need one analysis.

ProteinIQ virtual screening tools commonly start from a target structure or model plus ligands in formats such as SMILES, SDF, MOL2, PDB, or tabular compound files. The exact input requirements stay tied to the upstream tool, so docking, filtering, and property prediction steps preserve their native constraints.

Yes. ProteinIQ can help prepare targets and ligands, run filters, dock selected compounds, compare ranked poses, and export a shortlist for review. The platform is designed for computational virtual screening and prioritization, not for silently changing upstream docking scores or replacing experimental follow-up.

ADMET and toxicity prediction in ProteinIQ can be used before docking to reduce a large compound library, after docking to compare top-ranked molecules, or both. These outputs are computational prioritization signals, so ProteinIQ keeps the prediction tables inspectable rather than treating them as experimental validation.

ProteinIQ displays molecular docking results as the upstream tool produces them, including ranked poses, score tables, structure files, logs, and downloadable artifacts where available. The goal is to make docking results easier to compare without changing scoring conventions or hiding the original output files.

Yes. ProteinIQ workflows are useful when you want connected target preparation, ligand filtering, docking, and triage steps, but individual small molecule tools remain available when you only need one analysis. This lets you use ProteinIQ as a workflow layer or as a code-free launcher for a specific upstream tool.

ProteinIQ exports the outputs produced by each small molecule tool, which can include prepared structures, ranked pose files, docking score tables, CSV screening results, logs, and upstream result files. Export support depends on the selected tool, but the platform is built to keep downloadable evidence attached to the compound or target it came from.

No. ProteinIQ helps organize computational screening, molecular docking, ADMET prediction, and toxicity prioritization before experimental follow-up. Experimental binding, ADMET, toxicity, selectivity, and developability assays are still required before making biological or development claims.

You can start in ProteinIQ by choosing a workflow template for docking or screening, or by opening a specific tool such as docking, pocket detection, ADMET prediction, or pose validation. The practical first step is to prepare a target structure and a small ligand set, then expand into larger screening runs after the inputs look correct.