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 16 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.

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

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

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