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AI & Bioinformatics Platform

AI-Driven Computational
Biology Services

iCDMO deploys state-of-the-art deep learning models — AlphaFold3, RoseTTAFold, ESMFold, and proprietary ensemble frameworks — to deliver atomic-precision predictions for protein interactions, antibody engineering, virtual screening, and multi-omics analysis at speed impossible with traditional experiments.

Molecular SimulationAI ScreeningAntibody EngineeringBioinformatics

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10M+

Protein Pairs Analyzed

100+

Species Covered

AI Platforms

95%+

Prediction Accuracy

5 Days

Standard Turnaround

What We Offer

End-to-End Computational Biology Platform Across Four Specialist Areas

AI and computational biology have fundamentally changed the pace of drug discovery and basic research. Protein interactions that once required months of biochemistry can now be predicted in hours; virtual screening campaigns that demanded millions in compound investment can be triaged computationally in days.

iCDMO's AI platform integrates four complementary areas — molecular simulation, AI screening, antibody & protein engineering, and bioinformatics — into a seamless service that bridges in silico prediction with wet-lab validation.

Suitable For

Drug target identification and protein interaction mapping

Virtual screening of multi-million compound libraries

Antibody / nanobody discovery and affinity maturation

Enzyme engineering and directed evolution guided by ML

CRISPR guide RNA design with off-target risk scoring

Bulk and single-cell RNA-seq analysis (DEG, cell annotation)

Genome variant calling (WES/WGS) and functional annotation

Multi-omics integration and biomarker panel identification

AlphaFold3 · RoseTTAFold · ESMFold

AI Prediction

10M+

Protein Pairs Analyzed

iCDMO's protein interaction database — built using ensemble AI models across 100+ species — enables rapid comparative interaction analysis and template-guided prediction for any novel target.

GPU cluster · HPC · Rapid delivery

Rapid Delivery

days

Standard Analysis Turnaround

GPU-accelerated HPC infrastructure (1,000+ cores) delivers most protein interaction predictions, virtual screening results, and bioinformatics analyses in 3–5 business days, with complex projects within 2–3 weeks.

SPR · Y2H · EMSA · Co-IP · MST

Wet-Lab Validated

95%+

Prediction Accuracy (Benchmarked)

All AI predictions are benchmarked against known experimental datasets. Our unique in-house wet-lab validation capability — SPR, Y2H, EMSA, Co-IP, MST — provides seamless in silico-to-bench confirmation.

Our Services

Four Specialist AI & Bioinformatics Platforms

Physics-Based Modeling

Molecular Simulation

ICDMO's molecular simulation platform combines high-performance computing with leading force-field engines (AMBER, GROMACS, NAMD) to deliver nanosecond-to-microsecond MD trajectories, protein–ligand binding free energies, and interaction network models for any target class.

Molecular Dynamics Simulation

100–400 ns MD simulations for protein–protein, protein–ligand, and protein–membrane systems. RMSD, RMSF, hydrogen-bond occupancy, and MM/GBSA binding free energy analysis included.

AMBER / GROMACS100–400 nsMM/GBSAHPC Cluster

Protein Interaction & Binding Site Prediction

AI-powered prediction of PPI interfaces, allosteric pockets, enzyme active sites, and protein–antibody epitopes. Confidence-ranked results with 3D PyMOL visualization.

AlphaFold2-MultimerHADDOCK3Cryptic Pockets5-Day Turnaround

Protein / Nucleic Acid Interaction Model

Deep learning ensemble (RoseTTAFoldNA, AlphaFold3, ESMFold) for protein–DNA, protein–RNA, and intrinsically disordered region (IDR) interaction modeling.

RoseTTAFoldNAAlphaFold3IDR ModelingProtein–RNA

How It Works

From Consultation to Validated Results

Scientific Consultation

Discuss research objectives and data availability with AI science team

Define target/question, expected outputs, and timeline

Free feasibility assessment for novel or complex targets

Recommendation of optimal AI platform and analysis strategy

Customized Solution Design

Bespoke pipeline designed for your biological question and data type

Selection of AI algorithms, force fields, and validation benchmarks

Detailed technical proposal with milestones and deliverable list

Project timeline and pricing confirmation within 48 hours

Data Preparation & QC

Client data upload via secure FTP or cloud portal

Sequence/structure format validation and quality control

Protein construct optimization for computational tractability

Reference dataset curation and benchmark parameter setting

AI Computation

Execution on GPU-accelerated HPC cluster (1,000+ cores)

Ensemble model runs with statistical quality checkpoints

Real-time project status updates via client portal

Intermediate result review and direction adjustment if needed

Results, Report & Support

Comprehensive written report with annotated figures and tables

3D structure files, ranked hit lists, and confidence scores

Biological interpretation and experimental follow-up recommendations

Ongoing support for manuscript preparation and data queries

Technology Stack

Powered by the World's Leading AI Algorithms

iCDMO integrates the most advanced computational biology frameworks with proprietary scoring engines and wet-lab validation — delivering research-grade predictions that stand up to peer review and regulatory scrutiny.

✓

AlphaFold2-Multimer & AlphaFold3 for protein complex structure prediction

✓

RoseTTAFold & RoseTTAFoldNA for protein–nucleic acid modeling

✓

ESMFold & ESM2 embeddings for rapid large-scale structure prediction

✓

AMBER22, GROMACS 2024, and NAMD3 for molecular dynamics simulation

✓

Glide XP, AutoDock Vina, and HADDOCK3 for molecular docking

✓

DeepPurpose & MolBERT for ADMET and drug–target interaction prediction

Integrated Wet-Lab Validation

Yeast Two-Hybrid (Y2H)PPI & binding interface validation

EMSA & DNase FootprintingProtein–DNA interaction confirmation

RIP-seq / CLIP-seqProtein–RNA interaction mapping

SPR & Bio-Layer InterferometryBinding kinetics (kon, koff, KD)

MST & ITCThermodynamic binding characterization

AlphaScreen & TR-FRETHigh-throughput PPI screening

Co-IP & GST Pull-downComplex formation confirmation

Applications

Where iCDMO AI Makes the Difference

Drug Target Identification

Genome-wide PPI network screening to reveal novel druggable targets and functional interaction partners for your therapeutic area.

Hit Identification & Triage

Virtual screening of multi-million compound libraries against AI-predicted binding sites — delivering ranked hits with predicted ADMET profiles.

Lead Optimization

Free-energy perturbation (FEP) and MM/GBSA-guided SAR cycle to improve potency, selectivity, and drug-likeness of lead series.

Antibody Discovery & Design

AI-guided nanobody and full-length IgG discovery, humanization, and affinity maturation — from antigen sequence to validated binder.

Biomarker Discovery

Multi-omics data fusion to identify robust biomarker panels for patient stratification, response prediction, and companion diagnostics.

Translational Research

Integrative bioinformatics analyses connecting genomic variants, expression changes, and protein function for mechanism-of-disease studies.

Platform Comparison & Turnaround

Platform	Key Capability	Turnaround	Validation Method
Molecular Simulation	MD trajectories, binding free energy	3–10 days	SPR, ITC, MST
AI Protein Interaction	PPI, binding site, protein–nucleic acid	3–5 days	Y2H, Co-IP, EMSA
Virtual Screening	Compound prioritization, ADMET prediction	5–10 days	AlphaScreen, FP
Antibody Engineering	VHH discovery, humanization, CDR maturation	2–4 weeks	Yeast display, SPR
Enzyme Engineering	ML fitness landscape, variant design	1–3 weeks	Activity assay, Tm
Bioinformatics	NGS, multi-omics, biomarker discovery	5–15 days	qPCR, IHC, western

Note: All AI services are for research use only and not intended for diagnostic or therapeutic purposes. Turnaround times are estimates and depend on project complexity and data quality.

Free Technical Consultation

Share your research question and our AI scientists will recommend the best platform and provide a no-obligation technical proposal within 24 hours.

info@icdmo.com +1-631-626-9181

Standard Deliverables

✓Full written analysis report (PDF)

✓3D structure files (PDB/CIF format)

✓Ranked hit lists with confidence scores

✓Binding affinity / energy calculations

✓Publication-quality figures & tables

✓Experimental validation recommendations

Quick Inquiry

Ready to Accelerate Your Research with AI?

Our scientific team responds within 24 hours with a detailed technical proposal and pricing tailored to your target and timeline.

AI-Driven ComputationalBiology Services