Structure preparation
Practical checks for proteins and ligands before a docking run: protonation, missing residues, charge assignment, and binding-site definition.
OutputPrepared structures + validation report
Computational molecular research, documented end to end
From biological question to a workflow others can inspect.
QIMRES Research publishes molecular docking solutions, sequence pipelines, and the reasoning needed to adapt them to current research problems.
- Molecular docking
- Sequence analysis
- Reproducible workflows
Structure viewer Example model ยท chain A
model loaded Cartoon Ligand Confidence
- Very high
- High
- Low
- Very low
RepresentationCartoon + sticks
Colour modeConfidence
FocusLigand pocket
Not a result gallery.
Each solution connects the scientific question, assumptions, executable steps, and interpretation limits.
Molecular modelling problems
Reusable starting points for recurring decisions in structure-based research.
Docking and rescoring
Reproducible protocols for pose generation, consensus scoring, control ligands, and interpreting where a score stops being evidence.
OutputRanked poses + interaction summary
Sequence-to-hypothesis
Composable workflows that turn raw sequence sets into annotated, filtered candidates ready for structural or experimental follow-up.
OutputCurated candidates + provenance
Sequence pipelines with visible decisions
Every stage records what entered, what changed, and why a candidate continued or stopped.
- 01 Input FASTA / SDF / PDB
- 02 Quality gate Format, chemistry, coverage
- 03 Compute Search, model, dock, score
- 04 Review Controls and uncertainty
- 05 Export Tables, structures, run record
Designed for adaptation. Parameters remain explicit so a workflow can be reviewed before it is applied to a new organism, target, or dataset.
Documentation before automation
The first release is intentionally static: clear methods now, infrastructure when the research requires it.
Problem definition
Define the biological question, decision criteria, inputs, and expected evidence before selecting tools.
Executable workflow
Record versions, parameters, controls, intermediate artifacts, and the exact path from input to output.
Reproducibility notes
Document uncertainty, failed checks, known limitations, and what must change for a new use case.
Have a current molecular modelling or sequence-analysis problem?