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.
Validated, high-quality hits, delivered through integrated technologies and expert collaboration, give you a confident starting point for faster drug discovery.
Turning promising leads into clinical candidates with speed, precision, and the scientific expertise to generate high-quality data and deliver real patient impact.
Delivering integrated, modality-agnostic drug discovery to tackle complex biology, accelerate development, and advance innovative therapies with confidence.
Advancing next-generation ADCs through payload-focused design, integrated expertise, and collaborative innovation to deliver safer, more selective therapies.
Driving biologics innovation through integrated design, structural biology, and multidisciplinary expertise to accelerate next-generation therapies from concept to clinic.
Combining deep therapeutic expertise with translational insight to design strategies, reduce risk, and accelerate discovery programs toward clinical success.
Accelerating oncology drug discovery through integrated expertise, innovative modalities, and translational insight to deliver candidates with real clinical impact.
Driving immunology and inflammation drug discovery through tailored assays, translational models, and integrated expertise for faster clinical success.
Advancing CNS drug discovery through integrated models, translational biomarkers, and multidisciplinary expertise to overcome complexity and accelerate therapeutic innovation.
Designing and advancing differentiated small-molecule therapies for obesity and diabetes through integrated expertise, mechanistic insight, and translational strategies.
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.
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.
Validated, high-quality hits, delivered through integrated technologies and expert collaboration, give you a confident starting point for faster drug discovery.
Turning promising leads into clinical candidates with speed, precision, and the scientific expertise to generate high-quality data and deliver real patient impact.
Delivering integrated, modality-agnostic drug discovery to tackle complex biology, accelerate development, and advance innovative therapies with confidence.
Advancing next-generation ADCs through payload-focused design, integrated expertise, and collaborative innovation to deliver safer, more selective therapies.
Driving biologics innovation through integrated design, structural biology, and multidisciplinary expertise to accelerate next-generation therapies from concept to clinic.
Combining deep therapeutic expertise with translational insight to design strategies, reduce risk, and accelerate discovery programs toward clinical success.
Accelerating oncology drug discovery through integrated expertise, innovative modalities, and translational insight to deliver candidates with real clinical impact.
Driving immunology and inflammation drug discovery through tailored assays, translational models, and integrated expertise for faster clinical success.
Advancing CNS drug discovery through integrated models, translational biomarkers, and multidisciplinary expertise to overcome complexity and accelerate therapeutic innovation.
Designing and advancing differentiated small-molecule therapies for obesity and diabetes through integrated expertise, mechanistic insight, and translational strategies.
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.
Turning molecular motion into actionable insights to provide a more complete picture of target systems. Utilizing our cutting-edge technologies and proprietary software, we help you uncover hidden interactions, predict ligand stability, and make confident design choices that accelerate your drug discovery program.
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.
Summary output from aShort-Trajectory MD (10ns) of a small molecule inhibitor of P38a Map Kinase (blue a-helices, orange β-sheets, PDB ID: 3fly).
Ligands are evaluated using MMPBSA, BintScore (OpenEye), and Pose Stability. These scores can be used to assess ligand binding quality by comparing them against a reference. Protein b-factors summaries across trajectory are depicted in the top right; where red color indicates regions of increased mobility and conversely blue infers stability. The bottom left summary panel details Interactions detected during simulation, e.g. a stable π-cation interaction between Lys53A and the ligand are observed in 80% of the trajectory frames.
Left panel: Membrane MD set up with Muscarinic acetylcholine receptor M2 (orange) in a POPC lipid bilayer (blue), with 10% cholesterol (yellow) in a water layer. Right panel: Mixed Solvent MD output: Distinct probes occupy specific regions within the binding site. Benzene (purple) exhibits widespread density throughout the site; in contrast, imidazole (green) concentrates near the hinge-binding region and extends deeper into the pocket, while morpholine (blue) localizes to the opposite side, highlighting spatial differentiation in probe interactions.
As CNS drug discovery grows more complex, so does the need for smarter,…
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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.
Using advanced AI and proven modelling techniques to predict protein structures with confidence, accelerating structure-based drug design and discovering novel therapeutic possibilities.
Helping you design and optimize ternary complexes with precision, combining advanced modeling and collaborative expertise, making previously “undruggable” targets tractable.
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.
Combining AI-driven design, bespoke ML models and LLM-powered bioinformatics with hands-on collaboration to help you discover Optimized drug candidates faster.
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.
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.
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.
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.
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Peak Proteins, NuChem Sciences, and SB Drug Discovery have now fully integrated with Sygnature Discovery.
