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RESEARCH SERVICES

Find a computational service by research question

Browse eight research areas, focused topics or keywords to review method choices, input requirements, quality controls and concrete deliverables.

Showing 90 of 90 research services

Drug discoveryScreening and candidate discovery

AI-assisted drug discovery

Combine representation learning, property prediction and physics-based screening into an auditable prioritisation workflow.

Molecular and target representation learningQSAR with applicability-domain assessmentDocking, rescoring and ADMET risk triage
Primary deliveryStandardised candidate library
Drug discoveryScreening and candidate discovery

AI-assisted drug target discovery

Integrate genetics, multi-omics, literature and knowledge-graph evidence into traceable disease-target priorities and validation hypotheses.

Literature mining and knowledge-graph evidence integrationGenetic and multi-omics target-association analysisTiered scoring of causality, tractability and novelty
Primary deliverySource-traceable target shortlist
Drug discoveryLigand and lead design

Structure-based drug design

Start from target structures, pocket states and interaction hypotheses, then combine hotspot mapping, fragment growth, pose filtering and lead optimisation.

Pocket and hotspot analysisFragment docking, linking and growingStructure–activity interpretation and multiparameter optimisation
Primary deliveryPocket and key-interaction hypotheses
Drug discoveryLigand and lead design

Ligand design, pharmacophores and QSAR

When structural information is limited, build interpretable chemical-space models around active ligands, descriptors and applicability domains.

Similarity, scaffold and chemical-space analysisLigand pharmacophores and 3D-QSARClassical machine learning and uncertainty calibration
Primary deliveryData curation and split records
Drug discoveryPharmacology and safety modelling

ADMET and computational toxicology

Integrate structural alerts, property models, analogues and network evidence to triage absorption, distribution, metabolism, excretion and toxicity risks.

Physicochemical and ADMET predictionStructural alerts and metabolism-site analysisToxicity targets, pathways and evidence grading
Primary deliveryMultidimensional property and risk overview
Drug discoveryScreening and candidate discovery

Virtual screening

Build a traceable hit-finding path from library quality control and staged screening to expert review.

Library standardisation and deduplicationPharmacophore, similarity and structure-based screeningConsensus ranking and cluster-based selection
Primary deliveryScreening funnel record
Docking and target interactionsSmall-molecule docking

Small-molecule–protein docking

Evaluate plausible small-molecule binding poses and interactions across protein pockets, ligand microstates and conformational sampling.

Receptor-ensemble and ligand-microstate preparationSite-constrained docking and conformational samplingRescoring, pose clustering and interaction review
Primary deliveryCandidate binding poses and clusters
Docking and target interactionsMacromolecular and complex-partner docking

Peptide–protein docking

Explore plausible binding modes for flexible peptides using peptide ensembles, receptor interfaces and available restraints.

Peptide conformation and cyclisation/modification modellingFlexible docking with experimental restraintsInterface refinement, hotspot and pose-cluster analysis
Primary deliveryPeptide–protein complex pose ensemble
Docking and target interactionsMacromolecular and complex-partner docking

Protein–protein docking

Combine global or local search, conformational ensembles and interface evidence to propose testable protein-complex assemblies.

Global/local rigid-body and ensemble dockingIntegration of crosslink, mutation and coevolution restraintsInterface refinement, clustering and energy decomposition
Primary deliveryComplex pose clusters and interface ranking
Docking and target interactionsMacromolecular and complex-partner docking

Antigen–antibody docking

Build candidate antigen–antibody recognition modes around CDR conformations, antigen epitopes and experimental evidence.

Antibody numbering, CDR and structure-quality assessmentEpitope-guided ensemble dockingInterface refinement, paratope/epitope and developability review
Primary deliveryCandidate antigen–antibody complex poses
Docking and target interactionsMacromolecular and complex-partner docking

Nucleic-acid–protein docking

Explore candidate nucleic-acid–protein interfaces while explicitly considering DNA/RNA conformation, charge and known recognition sites.

Nucleic-acid conformation, ionisation and structure-quality assessmentRestraint-guided ensemble dockingInterface refinement and base/residue contact analysis
Primary deliveryCandidate nucleic-acid–protein complex models
Docking and target interactionsInterface and interaction analysis

Metal–protein docking

Assess candidate metal-binding modes using oxidation state, coordination geometry, protein protonation and site evidence.

Metal oxidation-state, donor-atom and protonation modellingCoordination-constrained site search and dockingGeometry review with QM/MM or parameter-sensitivity assessment
Primary deliveryCandidate coordination geometries and site ranking
Docking and target interactionsSmall-molecule docking

Fully flexible docking

Expand ligand and receptor side-chain/backbone sampling for systems with possible induced fit or multi-conformation recognition.

Receptor ensembles and flexible-region definitionCoupled ligand–receptor conformational samplingInduced-fit refinement and replicate comparison
Primary deliveryJoint receptor–ligand pose clusters
Docking and target interactionsSmall-molecule docking

Covalent docking

Build reaction-aware covalent-complex hypotheses around the warhead, protein nucleophile and non-covalent pre-complex.

Nucleophile, protonation and warhead definitionNon-covalent pre-docking and covalent-pose generationReaction-geometry, pose and off-target-risk review
Primary deliveryCandidate covalent binding poses
Dynamics, free energy and enhanced samplingMolecular simulation

Molecular dynamics

Use time-evolution sampling to assess conformational stability, interaction occupancy and plausible mechanistic paths.

System setup, equilibration and production simulationConformation, contact and collective-motion analysisClustering, free-energy landscapes and replicate sampling
Primary deliveryInputs, parameters and trajectories
Dynamics, free energy and enhanced samplingEnhanced sampling and free energy

Free-energy calculations

Select endpoint, absolute or relative free-energy strategies according to system similarity, budget and precision goals.

MM/GBSA and MM/PBSAPer-residue energy decompositionABFE, RBFE and FEP
Primary deliveryFree-energy estimates with uncertainty
Protein, peptide and antibody engineeringProtein and peptide engineering

Protein design

Connect sequence generation, structure screening, interface assessment and experimental prioritisation in traceable design cycles.

Structure prediction and confidence assessmentConstrained sequence generationInterface, stability and developability screening
Primary deliveryDesigned sequence set
Protein, peptide and antibody engineeringAntibody engineering

Antibody modelling and computational design

Build a computational assessment path around Fv structure, CDR conformations, antigen epitopes and antibody developability.

Antibody structure and CDR modellingAntigen–antibody docking and interface analysisHumanisation, affinity maturation and developability triage
Primary deliveryStructural models with confidence notes
Protein, peptide and antibody engineeringProtein and peptide engineering

Protein interaction and interface analysis

Combine complex-structure prediction, docking, interface hotspots and dynamics review to study protein recognition and regulation.

Complex-structure prediction and dockingInterface hotspot, conservation and energetic analysisMutational scanning and dynamics review
Primary deliveryCandidate complex conformations
Protein, peptide and antibody engineeringProtein and peptide engineering

Peptide and cyclic-peptide design

Design peptide candidates around target interfaces, conformational constraints and developability, then build a screening funnel.

Interface hotspot and fragment extractionSequence and cyclisation designConformation, docking and dynamics review
Primary deliveryCandidate sequences and modification ideas
Omics and AIOmics data analysis

Bioinformatics and multi-omics

Start from study design and quality control, then connect statistical testing, pathways, networks and biological interpretation.

QC, normalisation and batch assessmentDifferential, enrichment and network analysisMulti-omics integration and external validation
Primary deliveryQC and statistical report
Omics and AIOmics data analysis

Single-cell and spatial omics

Start with sample and sequencing QC, then resolve cell populations, state trajectories, spatial neighbourhoods and associations in tissue microenvironments.

Single-cell QC, integration and annotationTrajectories, cell communication and regulatory networksSpatial deconvolution, neighbourhoods and multimodal integration
Primary deliveryQC, cell atlas and annotation evidence
Omics and AISystems biology and AI

AI bioinformatics

Use biological foundation models and machine learning through task adaptation, baseline comparison and uncertainty assessment.

Sequence, cell and multi-omics representationsTransfer learning and task adaptationCross-validation, calibration and interpretation
Primary deliveryBaseline and model comparison
Omics and AISystems biology and AI

AI virtual cells and perturbation prediction

Use single-cell and multi-omics representations for genetic or chemical perturbation scenarios that generate experimental priorities and testable hypotheses.

Cell and gene representation learningPerturbation scenarios and counterfactual modellingSensitivity, pathway and external-data review
Primary deliveryEstimated state shifts under defined scenarios
Self-assembly, materials and complex systemsMaterials and complex systems

Self-assembly and supramolecular simulation

Study aggregation, morphology evolution and stability from molecular units, scale choice and initial conditions.

All-atom or coarse-grained modellingAggregation kinetics and contact networksMorphology, hydrogen-bond and stability analysis
Primary deliverySystems and trajectories
Quantum chemistry and molecular propertiesQuantum chemistry

Computational chemistry

Use an explicit level of theory to study molecular conformations, non-covalent interactions, spectra and reaction trends.

Geometry optimisation and frequency analysisElectrostatic potential, NCI/RDG and orbital analysisSolvation, spectra and reaction paths
Primary deliveryOptimised structures and calculation records
Quantum chemistry and molecular propertiesQuantum chemistry

Quantum chemistry and reaction mechanisms

Build reviewable mechanistic hypotheses around transition states, barriers and electronic rearrangement.

DFT and composite methodsTransition-state search and IRCEnergy decomposition and solvation corrections
Primary deliveryStationary-point and transition-state structures
Protein, peptide and antibody engineeringProtein and peptide engineering

Protein structure modelling and refinement

Build structural models from sequences, templates and experimental restraints, with systematic assessment of local geometry, confidence and usable scope.

Homology, de-novo and complex structure predictionLoop, side-chain and protonation refinementStructure quality, confidence and alternate-state assessment
Primary deliveryCandidate structures with confidence annotation
Dynamics, free energy and enhanced samplingMolecular simulation

Membrane-protein and biomembrane modelling

Construct membrane environments with lipids, ions, ligands and glycosylation to study membrane-protein conformations and interfaces.

Membrane placement, lipid composition and system setupIon, cofactor and post-translational-modification parameterisationMembrane thickness, tilt, contacts and hydration analysis
Primary deliveryComplete membrane system with parameter records
Dynamics, free energy and enhanced samplingEnhanced sampling and free energy

Enhanced sampling and conformational free energy

Select collective variables and sampling strategies for high barriers and rare conformations, comparing transitions and relative free energies.

Metadynamics and umbrella samplingREST2, accelerated dynamics and path samplingReweighting, uncertainty estimation and collective-variable diagnostics
Primary deliverySampling protocol and bias records
Self-assembly, materials and complex systemsMaterials and complex systems

Materials modelling and candidate screening

Combine electronic structure, atomistic simulation and data-driven screening for catalysts, batteries, adsorption and functional materials.

Crystal, surface and defect modellingDFT, adsorption energies and reaction pathsProperty prediction, candidate screening and multi-objective ranking
Primary deliveryStandardised structures and computational dataset
Omics and AIOmics data analysis

Genomics and transcriptomics analysis

Build an end-to-end path from raw-data QC to statistical interpretation and external validation for variation, expression and regulation.

Sequencing QC, alignment, quantification and variant callingDifferential expression, splicing and co-expressionFunctional annotation, enrichment and regulatory networks
Primary deliveryQC, quantification and statistical results
Omics and AIOmics data analysis

Proteomics, metabolomics and lipidomics

Start from feature tables and identification evidence, handling batch, missingness and annotation uncertainty to connect molecular changes, pathways and phenotypes.

Feature-table QC, normalisation and missingness assessmentDifferential, clustering and multivariate statisticsMolecular annotation, pathway mapping and multi-omics integration
Primary deliveryData-quality and batch diagnostics
Omics and AISystems biology and AI

Network pharmacology and target-mechanism analysis

Integrate compound, target, disease and pathway evidence into traceable multi-target hypotheses and experimental priorities.

Target prediction and evidence gradingDisease genes, PPI and pathway networksTopology, enrichment and mechanism-module analysis
Primary deliverySource-traceable target evidence table
Docking and target interactionsSmall-molecule docking

Reverse target screening

Start from an anonymized small molecule and combine pocket-representation retrieval, structure preparation, batch docking and functional evidence to reduce the target-validation space.

Protein-pocket and ligand-representation retrievalStructure preparation, batch docking and distribution reviewCross-layer evidence intersection and functional enrichment
Primary deliverySource-traceable target tiers
Dynamics, free energy and enhanced samplingMolecular simulation

Competitive binding simulation

Compare interface contacts, conformational states and approximate energetic trends under matched conditions with and without a competitor to form a testable competition hypothesis.

Matched-condition complex constructionMolecular dynamics and interface-contact analysisMM/GBSA and free-energy-landscape review
Primary deliveryMatched systems and parameter records
Quantum chemistry and molecular propertiesQuantum chemistry

Electronic structure and molecular properties

Analyse electrostatic potential, frontier orbitals and relative molecular descriptors under explicit charge, protonation, conformation and solvent assumptions.

Conformation, charge and protonation-state definitionDFT with solvent modelsESP, HOMO/LUMO and descriptor comparison
Primary deliveryComputational conditions and convergence records
Quantum chemistry and molecular propertiesQuantum chemistry

Non-covalent weak-interaction analysis

Combine IGM, contact geometry and appropriate density descriptors to locate hydrogen-bonding, dispersion and steric regions and compare relative interaction patterns.

Representative-conformation and fragment definitionIGM, NCI or density-based descriptorsGeometric cross-checking and molecular-pair comparison
Primary deliverySpatial weak-interaction maps
Self-assembly, materials and complex systemsMaterials and complex systems

Multicomponent mixture and phase-behaviour simulation

Track clustering, interfaces and aggregation dynamics in explicit multicomponent systems to identify finite-scale phase-behaviour trends.

Composition, parameterisation and initial packingExplicit-environment molecular dynamicsCluster, interface, RDF, Rg and SASA analysis
Primary deliveryReproducible systems and parameter records
Scientific computing platformsResearch platform engineering

Custom scientific computing platforms

Organise data, models, compute jobs, permissions and reports into a deployable and auditable research system.

Requirements and workflow modellingJob orchestration, permissions and auditVisualisation, automated reporting and deployment
Primary deliveryValidated prototype
Drug discoveryLigand and lead design

Pharmacophore modelling

Derive essential interaction features from active ligands or complex structures for chemical-space search, activity interpretation and candidate prioritisation.

Ligand-based pharmacophoresStructure-based pharmacophoresHypothesis validation and virtual screening
Primary deliveryInterpretable pharmacophore hypotheses
Drug discoveryLigand and lead design

Fragment-based drug design

Use pocket hotspots and fragment poses to support fragment screening, linking, growing and scaffold replacement with synthesizable proposals.

Fragment-library preparation and dockingHotspot mapping and fragment clusteringFragment linking, growing and scaffold hopping
Primary deliveryFragment binding-mode hypotheses
Drug discoveryTargeted protein degradation

PROTAC design and assessment

Evaluate target ligands, E3 ligands, linkers and ternary-complex conformations together to compare geometry and developability constraints in degrader design.

Binary-complex preparationTernary-complex modellingLinker sampling and interface analysis
Primary deliveryTernary-complex pose clusters
Drug discoveryTargeted protein degradation

PROTAC linker design and optimisation

Sample linker length, flexibility, exit vectors and physicochemical properties to reduce the synthesizable linker design space.

Exit-vector analysisLinker enumeration and conformational samplingGeometric filtering and multiparameter ranking
Primary deliveryCandidate linker library
Drug discoveryTargeted protein degradation

Molecular-glue design

Compare small-molecule designs that may stabilise induced protein interfaces through binding-site and neomorphic-contact analysis.

Induced-interface identificationTernary-system docking and samplingNeomorphic-contact and cooperativity hypothesis analysis
Primary deliveryCandidate induced-complex models
Drug discoveryScreening and candidate discovery

Drug repurposing

Integrate disease mechanisms, drug targets, transcriptional responses, structural compatibility and safety information into traceable repurposing priorities.

Disease–target–drug evidence integrationExpression-signature reversal and network analysisStructural review and risk stratification
Primary deliveryCandidate-drug evidence matrix
Drug discoveryScreening and candidate discovery

Covalent virtual screening

Combine warhead filtering, nucleophilic-residue geometry, non-covalent preorganisation and covalent docking to triage covalent candidates.

Warhead and structural-alert filteringNon-covalent pre-dockingCovalent geometry and reaction-feasibility review
Primary deliveryFiltered covalent candidates
Drug discoveryScreening and candidate discovery

Multi-target virtual screening

Compare candidate binding across primary targets, homologues or antitargets to support polypharmacology design and selectivity-risk ranking.

Target-panel preparationParallel screening under consistent settingsCross-target normalisation and interaction comparison
Primary deliveryTarget–candidate matrix
Drug discoveryScreening and candidate discovery

Compound-library design and database mining

Build screening-ready collections around chemical quality, scaffold diversity, property windows, availability and project hypotheses.

Structure standardisation and deduplicationScaffold and property-space analysisConstraint search and diversity selection
Primary deliveryStandardised compound library
Drug discoveryPharmacology and safety modelling

PBPK and pharmacokinetic modelling

Build research-use pharmacokinetic models from species physiology, compound properties and in-vitro or in-vivo data to compare exposure scenarios and parameter sensitivity.

Parameter curation and model-structure selectionPBPK or population-PK fittingSensitivity, identifiability and scenario simulation
Primary deliveryModel, parameters and fit diagnostics
Docking and target interactionsInterface and interaction analysis

Molecular docking and SAR interpretation

Relate activity changes in a congeneric series to candidate poses, substituent vectors and local environments to form testable SAR explanations.

Consistent series preparationConstrained docking and pose alignmentActivity-cliff and interaction-fingerprint analysis
Primary deliveryAligned series poses
Docking and target interactionsInterface and interaction analysis

Residue-interaction and hotspot analysis

Combine interface geometry, contact occupancy, energy decomposition and conservation to locate regions that may influence binding or recognition.

Interface contacts and buried areaComputational alanine scanning or energy decompositionCross-review with conservation and trajectory occupancy
Primary deliveryTiered hotspot residues
Docking and target interactionsInterface and interaction analysis

AlphaFold model docking-readiness assessment

Review local confidence, pocket geometry, conformational state and template support to decide which predicted regions are suitable for docking.

Confidence and error-map reviewPocket and key-residue geometry assessmentTemplate, state and refinement-needs evaluation
Primary deliveryUsable regions and risk flags
Docking and target interactionsMacromolecular and complex-partner docking

Small-molecule–DNA/RNA docking

Consider nucleic-acid conformation, charge, grooves and base stacking when exploring candidate small-molecule recognition modes for DNA or RNA.

Nucleic-acid and ionic-environment preparationSite-directed or blind dockingStacking, hydrogen-bond and electrostatic review
Primary deliveryCandidate binding poses
Docking and target interactionsMacromolecular and complex-partner docking

Carbohydrate–protein docking

Account for ring conformations, glycosidic torsions and hydroxyl networks when comparing oligosaccharide, glycan or glycomimetic binding modes.

Ring and linkage-conformer preparationEnsemble docking and pose clusteringHydrogen-bond, water-network and aromatic-stacking analysis
Primary deliveryCarbohydrate pose clusters
Docking and target interactionsInterface and interaction analysis

Enzyme–small-molecule interaction modelling

Compare candidate recognition modes for substrates, inhibitors or modulators around catalytic states, access channels, cofactors and protonation.

Catalytic-state and cofactor preparationSubstrate or inhibitor dockingChannel, catalytic-geometry and key-residue analysis
Primary deliveryCandidate recognition poses
Dynamics, free energy and enhanced samplingMolecular simulation

All-atom molecular dynamics

Track biomolecules, ligands, solvent and ions at atomic resolution to analyse reproducible structural and interaction trends.

System parameterisation and equilibrationReplicate all-atom simulationsConformational, contact and dynamic analysis
Primary deliveryComplete systems and trajectories
Dynamics, free energy and enhanced samplingMolecular simulation

Coarse-grained molecular dynamics

Reduce degrees of freedom to access larger scales for membranes, self-assembly, polymers and large complex systems.

Mapping and parameter selectionCoarse-grained system assembly and simulationCluster, morphology and back-mapping review
Primary deliveryCoarse-grained models and trajectories
Dynamics, free energy and enhanced samplingEnhanced sampling and free energy

Umbrella sampling and PMF

Place overlapping windows along a defined reaction coordinate to reconstruct a relative potential of mean force with overlap and convergence checks.

Reaction-coordinate and window designRestrained sampling and overlap checksWHAM or MBAR reconstruction and uncertainty assessment
Primary deliveryWindow trajectories and histograms
Dynamics, free energy and enhanced samplingEnhanced sampling and free energy

Steered molecular dynamics

Apply controlled external forces along defined directions to compare dissociation paths, mechanical response and follow-up free-energy windows.

Pulling-direction and restraint designReplicate steering at selected ratesForce–extension and pathway-structure analysis
Primary deliveryControlled-path trajectories
Dynamics, free energy and enhanced samplingEnhanced sampling and free energy

Replica-exchange molecular dynamics

Expand conformational sampling through temperature- or Hamiltonian-space replica exchange for peptides, folding units and multistable systems.

Replica and exchange-dimension designParallel sampling and exchange monitoringReweighting and state-population analysis
Primary deliveryReplica trajectories and exchange logs
Dynamics, free energy and enhanced samplingEnhanced sampling and free energy

Targeted molecular dynamics

Apply progressive restraints between known start and target structures to generate candidate transition paths and locate possible structural bottlenecks.

End-state alignment and restraint-region selectionMultiple targeted simulationsPath clustering and contact-change analysis
Primary deliveryCandidate transition paths
Dynamics, free energy and enhanced samplingMolecular simulation

Antibody molecular dynamics

Compare antibody conformational stability and local flexibility around CDRs, frameworks, antigen interfaces and optional glycosylation states.

Antibody numbering and system preparationReplicate all-atom simulationsCDR, interface and clustering analysis
Primary deliveryAntibody systems and trajectories
Protein, peptide and antibody engineeringAntibody engineering

Antibody humanisation design

Use germline-framework selection, CDR grafting, back-mutation and structural review to propose humanised sequences that preserve recognition geometry.

Germline matching and framework selectionCDR grafting and back-mutation designStructural, interface and developability review
Primary deliveryCandidate humanised sequences
Protein, peptide and antibody engineeringAntibody engineering

Antibody affinity maturation

Combine interface hotspots, sequence constraints, mutation enumeration and structural review to reduce the experimental search space for affinity maturation.

Interface-hotspot and contact-network analysisSingle and combinatorial mutation designStability, conformation and developability filtering
Primary deliveryPrioritised mutation combinations
Protein, peptide and antibody engineeringAntibody engineering

Bispecific antibody design

Compare bispecific antibody formats around two recognition arms, molecular architecture, chain pairing and spatial accessibility.

Format and linkage modellingDual-target geometry and accessibility analysisChain-pairing, interface and developability checks
Primary deliveryCandidate bispecific models
Protein, peptide and antibody engineeringAntibody engineering

Single-domain and nanobody design

Model and optimise single-domain antibodies around framework features, long CDR3 loops, solubility and epitope accessibility.

Single-domain antibody modellingEpitope docking and CDR analysisFramework, solubility and mutation design
Primary deliveryStructural and complex candidates
Protein, peptide and antibody engineeringProtein and peptide engineering

Enzyme design and optimisation

Propose testable enzyme mutations and substrate-selectivity designs around catalytic geometry, access channels, stability and sequence constraints.

Catalytic-site and channel analysisMutation enumeration and structural filteringSubstrate docking, stability and multistate comparison
Primary deliveryCandidate mutations and combinations
Protein, peptide and antibody engineeringProtein and peptide engineering

Computational protein-vaccine design

Integrate antigen sequence, structural exposure, epitope prediction, conservation and population coverage into experimental construct proposals.

Antigen conservation and structural accessibilityB- and T-cell epitope predictionConstruct, linker and developability design
Primary deliveryCandidate antigen regions and constructs
Protein, peptide and antibody engineeringProtein and peptide engineering

Peptide-library design

Build tractable peptide libraries around sequence diversity, interface hotspots, physicochemical properties, modifications and synthesis constraints.

Parent-sequence and key-position definitionCombinatorial enumeration and diversity samplingProperty, structure and synthesis filtering
Primary deliveryPeptide sequence library
Protein, peptide and antibody engineeringProtein and peptide engineering

Cyclic-peptide conformational modelling

Generate cyclic-peptide ensembles for head-to-tail cyclisation, side-chain bridges and non-natural modifications to compare preorganisation and target compatibility.

Cyclisation and non-natural-residue parameterisationConformational search and clusteringFree- and bound-state conformational comparison
Primary deliveryCyclic-peptide conformer ensemble
Omics and AIOmics data analysis

Epigenomics analysis

Analyse condition-associated epigenetic regulation through chromatin accessibility, histone marks, DNA methylation and regulatory elements.

Sequencing QC and alignmentPeak or differential-methylation analysisRegulatory-element, motif and multi-omics integration
Primary deliveryQC and normalised outputs
Omics and AIOmics data analysis

mRNA expression analysis

Process raw RNA sequencing or expression matrices through QC, quantification, differential expression, splicing and functional interpretation.

Read QC, alignment and quantificationDifferential-expression and splicing analysisEnrichment, network and external-data review
Primary deliveryQC and expression matrix
Omics and AIOmics data analysis

microRNA analysis

Analyse small-RNA expression, differential microRNAs, candidate targets and pathways with mRNA or phenotype cross-validation.

Small-RNA QC and quantificationDifferential-microRNA analysisTarget prediction with anticorrelation and pathway integration
Primary deliverymicroRNA expression and QC
Omics and AIOmics data analysis

Microbiome and metagenomics analysis

Assess community composition, functional potential, differential features and host-phenotype associations from amplicon or metagenomic data.

Sequence QC and contamination reviewTaxonomic and functional profilingDiversity, compositional and association analysis
Primary deliveryQC and taxonomic or functional matrices
Omics and AISystems biology and AI

Biomarker and target identification

Integrate phenotype, omics, genetics and external evidence while separating predictive performance, mechanistic association and intervention feasibility.

Differential and multivariable screeningNested validation and feature stabilityGenetic, pathway and tractability evidence integration
Primary deliveryTiered biomarker or target candidates
Omics and AIBiostatistics

Survival analysis

Analyse research time-to-event outcomes around event definitions, follow-up, censoring and covariates, with effect estimates, assumption checks and uncertainty.

Kaplan–Meier and competing-risk descriptionCox or parametric survival modelsProportional-hazards, calibration and internal validation
Primary deliverySurvival curves and effect estimates
Omics and AIBiostatistics

Research clinical-data analysis

Analyse de-identified research datasets through data dictionaries, descriptive statistics, association models and sensitivity analyses for research rather than care decisions.

Data-dictionary and missingness auditStatistical analysis plan and modelsConfounding, sensitivity and subgroup analysis
Primary deliveryAnalysis dataset and QC records
Omics and AISystems biology and AI

Gene co-expression network analysis

Identify coordinated expression modules and relate them to phenotypes, cell states and functional pathways.

Expression filtering and covariate adjustmentCorrelation or weighted co-expression networksModule–trait and hub-stability analysis
Primary deliveryCo-expression modules
Omics and AISystems biology and AI

Gene regulatory network analysis

Infer condition-associated candidate regulation by integrating expression, regulatory elements, transcription-factor motifs and optional perturbation data.

Expression and regulatory-feature preparationNetwork inference and motif supportPerturbation or external-atlas cross-validation
Primary deliveryCandidate regulatory network
Quantum chemistry and molecular propertiesQuantum chemistry

Conformer search and geometry optimisation

Build a low-energy conformer ensemble through staged search and quantum-chemical optimisation for spectra, reactions and property calculations.

Force-field or semiempirical conformer searchDFT optimisation and frequency checksSolvent, degeneracy and thermochemical correction
Primary deliveryOptimised conformers and coordinates
Quantum chemistry and molecular propertiesQuantum chemistry

Transition-state and reaction-pathway calculations

Search candidate transition states, validate them by frequencies and reaction-path connections, and compare relative barriers and structures across mechanisms.

Reactant and product conformer preparationTransition-state search and frequency validationIRC or path connectivity and barrier comparison
Primary deliveryTransition-state and pathway structures
Quantum chemistry and molecular propertiesQuantum chemistry

QM/MM multiscale modelling

Treat bonding, electrons and metal centres in a quantum region while retaining protein or material environmental constraints with molecular mechanics.

QM-region and boundary definitionQM/MM optimisation or pathway calculationsRegion, embedding and conformational sensitivity
Primary deliveryQM/MM models and structures
Quantum chemistry and molecular propertiesComputational spectroscopy

Computational spectrum prediction

Predict IR, UV, NMR, ECD, VCD or fluorescence features from low-energy conformers and suitable theory to support peak and conformer assignment.

Conformer populations and solvent modelsFrequency, excited-state or shielding calculationsWeighted spectra and experimental alignment
Primary deliveryConformer-weighted predicted spectra
Quantum chemistry and molecular propertiesMaterials and complex systems

First-principles materials calculations

Use periodic electronic-structure calculations to compare trends in crystal stability, bands, density of states, surfaces and defects.

Periodic structure optimisationBand structure and density of statesSurface, defect and adsorption-energy comparison
Primary deliveryOptimised periodic structures
Self-assembly, materials and complex systemsMaterials and complex systems

Catalyst discovery and reaction mechanisms

Compare catalytic centres, adsorbates, intermediates and candidate pathways to prioritise catalyst compositions and experimental conditions.

Active-site and adsorption-geometry screeningIntermediate and transition-state calculationsReaction-energy and descriptor comparison
Primary deliveryAdsorption and intermediate structures
Self-assembly, materials and complex systemsMaterials and complex systems

Battery materials and electrolyte design

Compare battery materials and electrolyte candidates through electrode structure, ion transport, solvation and interfacial reactions.

Periodic structure and defect calculationsElectrolyte molecular dynamicsIon-transport and interfacial-reaction analysis
Primary deliveryStructural and solvation models
Self-assembly, materials and complex systemsMaterials and complex systems

Porous adsorption and separation materials

Compare pore structure, adsorption sites, capacity and mixture selectivity trends in MOFs, COFs, zeolites or porous polymers.

Pore and accessible-volume analysisGCMC or molecular dynamicsAdsorption-site and mixture-selectivity analysis
Primary deliveryPore-structure metrics
Self-assembly, materials and complex systemsMaterials and complex systems

Polymer, coating and adhesive formulation

Compare polymer, coating and adhesive candidates through chain conformation, component compatibility, interfacial adhesion and formulation descriptors.

Polymer-model and parameter preparationMixture or interface molecular simulationCohesive-energy, compatibility and data-driven comparison
Primary deliveryFormulation structural models
Self-assembly, materials and complex systemsMaterials and complex systems

Pharmaceutical polymorph, salt and cocrystal design

Compare pharmaceutical solid-form candidates through molecular complementarity, crystal structures, periodic energetics and property risks.

Ionisation and coformer screeningCrystal-structure or packing candidatesPeriodic optimisation, lattice-energy and property comparison
Primary deliverySalt or cocrystal candidates
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