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  • Integrated Drug Discovery

    Integrated Drug Discovery

    Overview

    We deliver truly integrated drug discovery programs. Our co-located teams accelerate compounds from target ID to candidate.

  • Target Identification & Validation

    Target Identification & Validation

    It’s important to lay strong foundations for successful drug discovery at this first stage of the process. Our integrated target identification and validation platform combines AI with expert insights, and rigorous lab validation to guide targets through robust evaluation, ready for hit discovery.

  • Hit Identification

    Hit Identification

    Validated, high-quality hits, delivered through integrated technologies and expert collaboration, give you a confident starting point for faster drug discovery.

  • Hit-to-Lead

    Hit-to-Lead

    High-quality hits with early proof of concept are de-risked and profiled, ready to accelerate your program towards lead optimization.

  • Lead Optimization

    Lead Optimization

    Turning promising leads into clinical candidates with speed, precision, and the scientific expertise to generate high-quality data and deliver real patient impact.

Featured Resources

  • Modalities

    Modalities

    Overview

    Delivering integrated, modality-agnostic drug discovery to tackle complex biology, accelerate development, and advance innovative therapies with confidence.

  • Small Molecules

    Small Molecules

    Expert small molecule discovery from target ID to scale-up, delivering candidates designed for success and market impact.

  • Peptides

    Peptides

    Transforming complex peptide concepts into next-generation therapies through integrated design, advanced analytics, and collaborative end-to-end discovery expertise.

  • Targeted protein degradation

    Targeted protein degradation

    Leveraging induced proximity and CHARMED technology to rapidly design, test, and optimize degraders for previously ‘undruggable’ targets.

  • ADCs

    ADCs

    Advancing next-generation ADCs through payload-focused design, integrated expertise, and collaborative innovation to deliver safer, more selective therapies.

  • Biologics

    Biologics

    Driving biologics innovation through integrated design, structural biology, and multidisciplinary expertise to accelerate next-generation therapies from concept to clinic.

Featured Resources

  • Therapeutic Areas

    Therapeutic Areas

    Overview

    Combining deep therapeutic expertise with translational insight to design strategies, reduce risk, and accelerate discovery programs toward clinical success.

  • Oncology and Immuno-Oncology

    Oncology and Immuno-Oncology

    Accelerating oncology drug discovery through integrated expertise, innovative modalities, and translational insight to deliver candidates with real clinical impact.

  • Inflammation and Immunology

    Inflammation and Immunology

    Driving immunology and inflammation drug discovery through tailored assays, translational models, and integrated expertise for faster clinical success.

  • Neuroscience

    Neuroscience

    Advancing CNS drug discovery through integrated models, translational biomarkers, and multidisciplinary expertise to overcome complexity and accelerate therapeutic innovation.

  • Metabolic Diseases

    Metabolic Diseases

    Designing and advancing differentiated small-molecule therapies for obesity and diabetes through integrated expertise, mechanistic insight, and translational strategies.

Featured Resources

  • CellCentric Lead Optimisation Campaign - CCS1477

    CellCentric Lead Optimisation Campaign - CCS1477

    Inobrodib, an exciting, first-in-class oral anti-cancer drug in clinical development by CellCentric, was collaboratively designed, synthesised and supported on its pre-clinical journey by an integrated project team at Sygnature Discovery. Inobrodib is now showing promising results in Phase I and II trials for multiple myeloma and other cancer types.

    Case study
  • About Sygnature

    About Sygnature

    At Sygnature Discovery, we deliver world-leading drug discovery solutions to accelerate your compound from idea to clinic.

  • Meet our Team

    Meet our Team

    Our leadership team brings diverse experience and insight, driving collaboration and innovation across drug discovery.

  • Careers

    Careers

    Explore careers at Sygnature Discovery and join a global team committed to science, collaboration, and integrity.

Scientific Solutions
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supporting your research

Identifying key interactions isn’t always straightforward. Static models can miss critical dynamics that influence binding and stability. MD simulations allow us to observe targets in motion, uncover hidden interactions, and improve molecular design strategies.

Our team brings years of experience applying MD across diverse target classes and modalities, supported by cutting-edge technologies and secure cloud computing. From short trajectories to complex membrane systems, we combine technical excellence with computational power.
By using advanced protocols such as SygProbe, our proprietary mixed-solvent MD approach, we map binding sites to identify regions that favor lipophilic or polar interactions. These insights drive smarter compound optimization.

Our Approach

Orion platform for scalable cloud-based simulations:

  • Short-Trajectory Molecular Dynamics (STMD) for rapid binding assessments
  • Cryptic Pocket Detection to reveal hidden opportunities
  • Non-equilibrium switching (NES) for advanced free energy calculations

Sygnature Compute Cluster:

  • Proprietary membrane MD with bespoke lipid composition
  • Proprietary mixed Solvent MD (SygProbe) for probing binding site polarity
  • Industry-standard engines: GROMACS, OpenMM/OpenFF

Why Choose Sygnature Discovery

We don’t just run simulations; we integrate MD insights into real-world synthesis decisions. Our team of experts unite years of experience across multiple target classes and modalities, with access to the newest technologies and secure cloud computing.

Our proprietary high performance compute cluster, which powers in house tools such as Mixed Solvent MD and Membrane MD enable faster, more accurate predictions of ligand stability and binding quality. Whether detecting cryptic pockets, or modeling GPCRs in membranes, we help you make confident design choices that accelerate discovery.

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Related Research and Resources

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Related Capabilities

We help you design smarter compounds and make faster decisions by combining AI- powered modeling, extensive scientific expertise, and secure, collaborative data access to solve complex challenges and accelerate your drug discovery journey.

Protein Structure Prediction

Protein Structure Prediction

Using advanced AI and proven modelling techniques to predict protein structures with confidence, accelerating structure-based drug design and discovering novel therapeutic
possibilities.

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Protein Ternary Prediction

Protein Ternary Prediction

Helping you design and optimize ternary complexes with precision, combining advanced modeling and collaborative expertise, making previously “undruggable” targets tractable.

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Molecular Dynamic Simulations

Molecular Dynamic Simulations

Utilizing cutting-edge technologies and proprietary software to uncover hidden interactions, predict ligand stability, and make confident design choices that accelerate your drug discovery program.

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Generative AI and Machine Learning

Generative AI and Machine Learning

Combining AI-driven design, bespoke ML models and LLM-powered bioinformatics with hands-on collaboration to help you discover Optimized drug candidates faster.

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Virtual Screening

Virtual Screening

Identifying high-quality hits fast through giga-scale virtual screening, curated libraries, and expert triaging to accelerate drug discovery programs.

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Target Analysis

Target Analysis

From binding sites to druggability, our computational chemistry and protein science teams help you find the right starting points faster, combining structural insight with cutting-edge tools to design compounds that move your project forward with confidence.

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Ligand Based Drug Discovery

Ligand Based Drug Design

Leveraging the properties of known active molecules to rapidly generate and optimize new compounds through ligand-driven insights, AI-powered tools, and collaborative expertise to uncover new chemical space and accelerate discovery.

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Structure-Based Drug Design

Structural Based Drug Design

Helping you design better compounds with greater confidence. Utilizing quantum-level insights and dynamic simulations we predict affinity, guide optimization, and help you prioritize the right candidates faster.

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FAQs

Our experts have experience across multiple targets including Kinases, GPCRs, Ion-Channels and more.

We provide a range of tailored workflows including cryptic pocket detection, short-trajectory MD, and virtual screening. Each workflow is flexible and customized to your project needs.

Standard outputs include protein-ligand interaction analysis (hydrogen bonding, π -stacking), conformational analysis, and Boltzmann-weighted MMPBSA scores. We also offer bespoke analyses such monitoring specific distances or torsions, membrane analysis, and pore dimension analysis. Full trajectory and topology files are available on request.