Skip to content

Service

Computational Biology & Bioinformatics

Docking, network pharmacology and reproducible analysis workflows — with honest limits on what in silico results mean.

With support from Technology Lead where the work involves data processing, automation or tracking.

Who this is for

  • MPhil and PhD researchers adding an in silico chapter
  • Natural-product and pharmacology groups prioritising compounds
  • Researchers who need a reproducible analysis pipeline instead of manual steps

Problems we help with

  • Docking scores were produced, but nobody checked the receptor preparation, the binding site or a reference ligand.
  • A network-pharmacology figure lists hundreds of targets with no filtering logic a reviewer would accept.
  • Analysis lives in a dozen spreadsheets and cannot be rerun when data change.

What is included

Every item is labelled with what you are actually receiving.

Analysis
We process your legitimate data and return results with the method.
Consultation
A meeting with written notes. Advice only.
Written review
Written feedback on your own material.
Build
We build a tool, tracker or system that you own.
  • Molecular docking and ligand–protein analysis

    Analysis

    Structure-based docking of your compounds against defined protein targets, with validation and interpretation.

    Scope, inputs and limitations
  • Molecular dynamics planning and analysis

    Consultation

    Plan whether MD is needed, what to simulate and how long, and analyse trajectories you have produced.

    Scope, inputs and limitations
  • Protein structure and molecular interaction analysis

    Analysis

    Assess available structures or predicted models, binding pockets and interaction residues for your target.

    Scope, inputs and limitations
  • Network pharmacology and protein interaction networks

    Analysis

    Build compound–target–pathway networks with documented filtering, enrichment analysis and figures.

    Scope, inputs and limitations
  • In silico target assessment

    Written review

    A written assessment of whether a proposed target and compound set is a sensible starting point.

    Scope, inputs and limitations
  • Bioinformatics and reproducible computational workflows

    Build

    Turn manual analysis steps into a documented, rerunnable workflow in Python or R.

    Scope, inputs and limitations
  • Data processing and scientific visualisation

    Analysis

    Clean, reshape and plot your legitimate experimental data for theses, papers and reports.

    Scope, inputs and limitations
  • Scientific Python and R analysis

    Analysis

    Routine statistical and computational analysis of your data, with the code provided.

    Scope, inputs and limitations
  • Computational methods consultation

    Consultation

    Choose tools and approaches before you start, and avoid analyses reviewers commonly reject.

    Scope, inputs and limitations
  • Research software and workflow troubleshooting

    Consultation

    Help with installation errors, file-format problems and broken scripts in common research tools.

    Scope, inputs and limitations

Each service in detail

The problem, what you provide, how the work is done, what you receive, and its limitations.

Molecular docking and ligand–protein analysis

Analysis
1 · The problem
You want to know whether candidate compounds could plausibly bind a target, and to prioritise them for experiments.
2 · What you provide
  • Compound structures (SMILES, SDF or names with sources)
  • Target proteins (PDB IDs or sequences) and the biological rationale
  • Known reference ligands or inhibitors, if any
3 · Method and scope
Receptor and ligand preparation, binding-site definition, re-docking of a reference ligand to check the protocol, docking with open-source tools (for example AutoDock Vina), pose inspection and interaction analysis.
4 · Deliverables
  • Methods text you can adapt, with software versions and parameters
  • Ranked results table with scores and key interactions
  • Publication-quality interaction figures
  • All input and output files for reproducibility
5 · Limitations and assumptions
  • Docking scores are approximate and are not binding affinities.
  • A good score is a hypothesis for testing, not evidence of activity.
  • Results depend on the quality of the available protein structure.
6 · Requesting a quotation
Send a short enquiry describing your question, stage and deadline. We reply with a written scope — deliverables, timeline and price — before any work or payment begins. Start an enquiry.

Molecular dynamics planning and analysis

Consultation
1 · The problem
A reviewer asked for stability evidence, or you are unsure whether MD adds anything to your docking results.
2 · What you provide
  • Docked complexes or structures
  • Available computing resources (local GPU, HPC or cloud allocation)
  • The question MD should answer
3 · Method and scope
Design of system set-up, force-field choice, equilibration and production length; analysis of RMSD, RMSF, hydrogen-bond occupancy and interaction persistence where trajectories are provided.
4 · Deliverables
  • Simulation plan with justification
  • Analysis plots and interpretation for supplied trajectories
5 · Limitations and assumptions
  • Running long simulations depends on computing access, which is agreed per project.
  • Short simulations cannot establish binding free energies.
6 · Requesting a quotation
Send a short enquiry describing your question, stage and deadline. We reply with a written scope — deliverables, timeline and price — before any work or payment begins. Start an enquiry.

Protein structure and molecular interaction analysis

Analysis
1 · The problem
You need to choose a reliable structure, or explain residues and interactions in a figure.
2 · What you provide
  • Protein name, UniProt accession or PDB IDs
  • Ligand or partner of interest
3 · Method and scope
Structure selection (resolution, completeness, ligand state), comparison with predicted models where needed, pocket identification and interaction mapping.
4 · Deliverables
  • Short structure-selection report
  • Annotated figures of pockets and interactions
5 · Limitations and assumptions
  • Predicted models carry uncertainty that must be stated in any write-up.
6 · Requesting a quotation
Send a short enquiry describing your question, stage and deadline. We reply with a written scope — deliverables, timeline and price — before any work or payment begins. Start an enquiry.

Network pharmacology and protein interaction networks

Analysis
1 · The problem
You want to explain how a plant extract or compound set might act on a disease pathway, in a way reviewers can follow.
2 · What you provide
  • Compounds or extract composition with sources
  • Disease or phenotype of interest
  • Any experimental targets already measured
3 · Method and scope
Target prediction and curation from public databases with stated thresholds, protein–protein interaction networks, hub analysis, and GO/KEGG enrichment; the filtering logic is recorded at every step.
4 · Deliverables
  • Network files and figures
  • Enrichment tables
  • Methods text and a list of databases with access dates
5 · Limitations and assumptions
  • Network results are hypothesis-generating.
  • Public database content changes; results are tied to their access date.
6 · Requesting a quotation
Send a short enquiry describing your question, stage and deadline. We reply with a written scope — deliverables, timeline and price — before any work or payment begins. Start an enquiry.

In silico target assessment

Written review
1 · The problem
Before investing in experiments, you want to know whether the target and rationale hold up.
2 · What you provide
  • Target list and rationale
  • Compound list
3 · Method and scope
Literature and database review, structural availability, known ligands, and red flags such as promiscuous or assay-interfering compounds.
4 · Deliverables
  • Two- to four-page assessment with recommendations
5 · Limitations and assumptions
  • This is a desk assessment, not an experimental validation.
6 · Requesting a quotation
Send a short enquiry describing your question, stage and deadline. We reply with a written scope — deliverables, timeline and price — before any work or payment begins. Start an enquiry.

Bioinformatics and reproducible computational workflows

Build
1 · The problem
Your analysis cannot be repeated exactly, or takes days to redo when data change.
2 · What you provide
  • Example data (anonymised where needed)
  • The current manual steps
3 · Method and scope
Scripted pipeline with version-pinned packages, input validation, logged outputs and a short README; built by our technology lead with scientific review by our scientific lead.
4 · Deliverables
  • Scripts or notebook, environment file and README
  • A handover session
5 · Limitations and assumptions
  • We do not host pipelines or store your data after handover unless agreed in writing.
6 · Requesting a quotation
Send a short enquiry describing your question, stage and deadline. We reply with a written scope — deliverables, timeline and price — before any work or payment begins. Start an enquiry.

Data processing and scientific visualisation

Analysis
1 · The problem
Figures are inconsistent, or the data need restructuring before analysis.
2 · What you provide
  • Your raw or summary data with a description of how it was generated
3 · Method and scope
Documented cleaning steps (no values are changed without a recorded reason), consistent figure styles and accessible colour palettes.
4 · Deliverables
  • Figures in the formats your journal or university requires
  • The script used to make them
5 · Limitations and assumptions
  • We never create, alter or "improve" data. Outliers are flagged and discussed with you, not removed silently.
6 · Requesting a quotation
Send a short enquiry describing your question, stage and deadline. We reply with a written scope — deliverables, timeline and price — before any work or payment begins. Start an enquiry.

Scientific Python and R analysis

Analysis
1 · The problem
You know which comparison you need but not how to run and report it correctly.
2 · What you provide
  • Data and study design
  • The comparisons planned in advance
3 · Method and scope
Analysis matched to the design, assumptions checked and reported, code shared.
4 · Deliverables
  • Results tables and plots
  • Code and a plain-language explanation
5 · Limitations and assumptions
  • Complex statistical designs (for example clinical trials or mixed models for large cohorts) are referred to a qualified statistician.
6 · Requesting a quotation
Send a short enquiry describing your question, stage and deadline. We reply with a written scope — deliverables, timeline and price — before any work or payment begins. Start an enquiry.

Computational methods consultation

Consultation
1 · The problem
You have been told to "add bioinformatics" and are unsure what is appropriate.
2 · What you provide
  • Project summary and existing data
3 · Method and scope
A meeting followed by written recommendations.
4 · Deliverables
  • Consultation notes with recommended tools and steps
5 · Limitations and assumptions
  • Recommendations are limited to freely available or client-licensed software.
6 · Requesting a quotation
Send a short enquiry describing your question, stage and deadline. We reply with a written scope — deliverables, timeline and price — before any work or payment begins. Start an enquiry.

Research software and workflow troubleshooting

Consultation
1 · The problem
A tool fails, or outputs look wrong, and the deadline is close.
2 · What you provide
  • Error messages, the command or script used, and software versions
3 · Method and scope
Remote troubleshooting session; fixes are explained so that you can repeat them.
4 · Deliverables
  • Working configuration or script and notes
5 · Limitations and assumptions
  • We do not request remote access to university systems or your credentials.
6 · Requesting a quotation
Send a short enquiry describing your question, stage and deadline. We reply with a written scope — deliverables, timeline and price — before any work or payment begins. Start an enquiry.

How it works

  1. 1You send the research question, targets or data description.
  2. 2We confirm feasibility and the tools to be used, and quote a fixed scope.
  3. 3The analysis is run, documented and checked.
  4. 4You receive results, figures, files and methods text, and a walkthrough.

You receive

  • Results tables and figures
  • Methods text with software versions and parameters
  • All input/output files and scripts for reproducibility
  • A walkthrough meeting

What we need from you

  • Research question and biological rationale
  • Compound and target lists or datasets
  • Journal or thesis formatting requirements

Limits and exclusions

  • Computational predictions are not proof of biological, experimental or clinical efficacy, and are always reported as such.
  • We use open-source tools and public databases unless you hold licences for commercial software. We do not claim access to proprietary databases.
  • Results reflect database versions and structures available on the date of analysis.

We do not offer

  • Claims of drug efficacy or safety based on in silico work alone
  • Generating or modifying experimental data
  • Use of your credentials on institutional systems

Questions

Which software do you use?

Open-source tools by default (for example AutoDock Vina, PyMOL open-source, RDKit, Cytoscape, and Python/R packages). The exact tools and versions are listed in your methods text. If your institution licenses commercial software, we can work with outputs you generate.

Will docking results be enough for a paper?

Many journals now expect docking to be supported by experimental work or at least by validation steps. We will tell you honestly what a reviewer is likely to ask for.

Who does the computational work?

Our scientific lead is responsible for the scientific design and interpretation. Our technology lead builds pipelines, automation and data processing. Any external specialist is named in your scope before work begins.

Related services

Scientific & Research Consulting

Sharpen the research question, choose a defensible design and plan the work before time and reagents are spent.

For:
Postgraduate researchers and early-career scientists
Lead:
Scientific Lead
Explore service

Scientific Data Analytics, AI & Automation

Dashboards, trackers, validated data pipelines and automated reports for research groups and organisations — built so that you own and understand them.

For:
Research groups tracking students, samples, experiments or grants
Lead:
Technology Lead
Explore service

Thesis, Dissertation & Research Project Support

Ethical, methodology-first support for BS, MSc, MPhil and PhD researchers. You remain the author; we help you plan, analyse, present and defend your own work.

For:
BS and MSc students starting a research project
Lead:
Scientific Lead
Explore service

Tell us what you’re working on.

Send a short, confidential summary. We reply with an initial scope assessment, and you agree deliverables, timeline and price before anything starts.