Services




Computational sciences across discovery and development

Computational sciences across discovery and development


At MatGen, we merge data science with computational chemistry and biology, bioinformatics, software development, and cheminformatics. Our experience spans various biotech and pharmaceutical collaborations, either as a close partner or an independent analysis service provider.

Contact us to learn more about our expertise, our toolset, and we can benefit your work.

Scroll down for more details on the type of services that we routinely provide.






MatGen is synonymous with  bespoke

MatGen is synonymous with  bespoke



MatGen is a computational drug discovery partner offering flexible, custom-tailored engagements. We collaborate with clients either on a per-project basis or by embedding our computational experts directly into client teams — full-time or part-time — to perform analyses, develop pipelines, and seamlessly integrate with existing workflows.

MatGen employs and connects an extensive network of expert data scientists, computational biologists and chemists, and software engineers, ensuring top-tier talent tailored specifically to your project needs.

Our approach is grounded in rigorous data modeling and computational excellence, yet fully adaptable to diverse client requirements. Below, we highlight project categories where we've delivered significant impact.






From conceptualization, through clinical trials, to market

From conceptualization, through clinical trials, to market



Target identification and validation

Target identification and validation

Target identification and validation


  • GWAS and exome sequencing analysis
  • RNA-seq/transcriptomics profiling
  • Natural language processing for target discovery
  • Network and pathway mapping


  • Single-cell RNA analysis and clustering
  • Proteomics and metabolomics analysis
  • AI-powered medical image analysis
  • Multi-omics data integration

Structural modeling

Structural modeling

Structural modeling


  • Molecular dynamics simulations
  • AI-based structure prediction
  • Target-ligand docking analysis
  • Cryo-EM and NMR data processing


  • Macromolecule flexibility assessment
  • Structure-based druggability analysis
  • Protein and/or oligonucleotide interaction modeling
  • Custom visualization platforms

Hit generation

Hit generation

Hit generation


  • AI-driven molecule generation
  • De novo binder design
  • Machine learning virtual screening
  • Structure-activity modeling
  • High-content screening analysis


  • Biologics design (including chemically modified)
  • Drug repurposing analytics
  • Side effect prediction
  • Hit-to-lead assessment

Lead optimization

Lead optimization

Lead optimization


  • Downstream effect modeling
  • ADME/T property prediction
  • Polypharmacology analysis
  • Structure-guided optimization


  • Peptide, protein, RNA/DNA structure optimization
  • Deep learning compound design
  • Drug resistance modeling
  • Molecular property prediction

Preclinical modeling & analysis

Preclinical modeling & analysis

Preclinical modeling & analysis


  • PK/PD modeling and simulation
  • Toxicity and immunogenicity prediction
  • Transcriptome profile evaluation
  • AI-based histopathology analysis


  • Multi-omics data integration
  • Drug combination modeling
  • Biomarker development

Clinical trials

Clinical trials

Clinical trials


  • Patient cohort identification
  • Data analysis, visualization, management
  • Biomarker-based stratification
  • Survival analysis modeling


  • Treatment response prediction
  • Medical imaging analysis
  • Multi-omics biomarker discovery
  • Real-world data integration






How to get started with MatGen

How to get started with MatGen



Whether you need embedded computational expertise, a scoped analytical project, or custom software built around your workflows, engagement with MatGen is straightforward. Our work spans custom analytical pipelines, reproducible data infrastructure, and production AI/ML systems built around our clients' workflows. See here for concrete examples of what we have built for our clients.

Computational services and scientific software are our foremost focus, so we have made sure that working with MatGen is as smooth as possible from a logistical perspective. Navigate here to learn how the engagement process with MatGen works.

Ready to talk? Book a meeting with us, or have a look at our Contact page for other ways to get in touch.