Skip to main content
ByteFlow AI LabsByteFlow AI Labs
Services/Tier 03

Tier 03 · 4 services

Structural Biology & Drug Discovery

From predicted protein folds to ranked drug candidates — in silico.

Emerging1 service
Core1 service
Capability2 services
01

Protein Structure Prediction

Emerging

Summary

High-confidence 3D structure prediction using AlphaFold 3, ESMFold, and RoseTTAFold2 — covering monomers, complexes, and multimeric assemblies for target identification and function annotation.

Active R&D — early-adopter pricing

Tools Used

AlphaFold 3ESMFoldRoseTTAFold2ColabFoldOmegaFoldPyMOLChimeraX

Ideal Client

Drug discovery teams, structural biology labs, and antibody engineering groups needing rapid structural insight without wet-lab crystallography.

02

Molecular Docking, Virtual Screening & Pharmacophore Modelling

Core

Summary

Structure-based virtual screening of compound libraries against protein targets — docking, scoring, pharmacophore generation, and hit ranking to accelerate early-stage drug discovery.

Mature, production-ready service

Tools Used

AutoDock VinaGNINAGlideLeDockPharmitRDKitOpenBabelADFRsuite

Ideal Client

Pharma and biotech drug discovery teams, academic medicinal chemistry groups, and hit-to-lead programmes.

03

Protein–Ligand & Protein–Nucleic-Acid Interaction Studies

Capability

Summary

Computational characterisation of binding interfaces, interaction energetics, and key residue contacts between proteins and small molecules, peptides, or RNA/DNA.

Available on project basis

Tools Used

HADDOCKClusProZDOCKPatchDockpyDockRNAFoldXMM-GBSA

Ideal Client

RNA-therapeutics teams, enzyme-engineering labs, and antibody-antigen researchers needing interface-level structural insight.

04

Molecular Dynamics Simulations & Homology Modelling

Capability

Summary

All-atom and coarse-grained MD simulations for conformational sampling and stability analysis; comparative modelling for targets without experimental structures.

Available on project basis

Tools Used

GROMACSAMBERNAMDMODELLERRosettaCHARMM-GUIVMD

Ideal Client

Structural biology labs, drug-stability researchers, and protein engineering teams studying dynamic behaviour and conformational changes.

Interested in Structural Biology & Drug Discovery?

Let's scope your project

Tell us about your data, your question, and your timeline — we'll propose the right approach and a clear deliverable scope.

Get in Touch← All Services