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.
From binding sites to druggability, our computational chemistry and protein science teams help you find the right starting points faster, combining deep structural insight with cutting-edge tools to design compounds that move your project forward with confidence.
Our target analysis capabilities underpin the quality of the virtual screening hits we deliver, identifying ligand-efficient, lipophilicity-balanced starting points that are stable and ready for rapid medicinal chemistry optimization.
Leveraging deep expertise in molecular interactions and structure-based design, we apply advanced computational methods, including big data analytics and high-performance computing, to assess druggability, explore selectivity, and support drug repurposing. These insights accelerate lead optimization and clinical candidate generation.
Our integrated approach provides drug discovery teams with a detailed understanding of target structure and binding site properties. While our primary focus is on protein targets and protein-ligand complexes, we also investigate other biomolecular entities such as RNA and DNA, complementing biological validation and informing strategic decisions across hit identification and lead optimization.
Our Target Analysis Solutions
Whether integrated into a full discovery program, or delivered as a stand-alone service, we offer comprehensive services so you can identify novel targets.
Binding Site Identification and Druggability Assessment
We combine experimental and modeled structural information into our computational workflows to identify and characterize binding sites for key druggability features including volume, shape, polarity, buriedness and flexibility. Through molecular dynamics simulations and probe-based methods, we can uncover cryptic or transient pockets that are not apparent in static structures. These insights enable accurate druggability scoring and prioritization, supporting rational design strategies for novel and challenging targets. Link to our poster on druggability assessment.
For targets without available experimental structures, we apply AI-driven protein structure prediction tools and build homology models using related proteins. This allows us to generate reliable structural insights that support downstream drug discovery efforts.
Helping you design and optimize ternary complexes with precision, combining advanced modeling and collaborative expertise, making previously “undruggable” targets tractable.
Advanced computational modeling to support PROTACs and molecular glue strategies, helping unlock previously undruggable targets. Our integrated workflows, proprietary platforms and AI-enhanced workflows accelerate targeted protein degradation programs.
Protein Sequence Analysis and Alignment
Our bioinformatics capabilities include protein sequence analysis, multiple sequence alignment, and selectivity profiling. These methods identify conserved regions, functional motifs, and divergence across homologs, critical for understanding target selectivity and minimizing off-target risks. This foundation supports rational design strategies and informs downstream structural and functional studies.
Structure-Based Drug Design
We use structural data to drive collaborative, structure-based drug design across integrated projects. This enables rapid hypothesis generation and the design of compounds with improved potency, selectivity, and tractability. For deeper insights, we apply advanced follow-up techniques such as Molecular Dynamics (MD) to explore conformational flexibility, Fragment Molecular Orbital (FMO) calculations to quantify interaction energies, and Non-Equilibrium Switching (NES) to estimate free energy differences through rapid, irreversible transitions between thermodynamic states.
Analysis of the role of water in protein-ligand interactions to understand its impact on binding affinity. This includes identifying conserved water molecules that stabilize complexes and evaluating water-mediated bridging interactions that enhance specificity. We also assess solvation and desolvation effects, alongside hydrophobic contributions, to guide decisions on whether to retain, displace, or mimic key waters during ligand design.
Key Benefits
Sygnature’s extensive expertise in target analysis is critical in underpinning the quality of the virtual screening hits that we are able to deliver for clients.
Medical chemistry in mind
We identify good quality, ligand and lipophilicity-efficient starting points that are stable and amenable to rapid medicinal chemistry optimization is crucial in enabling effective project progression.
Trusted by our clients worldwide
Our understanding of molecular interactions and structure-based design, combined with cutting-edge methods for lead optimization, has helped generate clinical compounds for clients worldwide.
Cutting edge technology
We integrate big data, high-performance computing, and innovative workflows to assess protein druggability, explore selectivity, and support drug repurposing strategies.
Ting Qin, Sergio Ernesto Ruiz Hernandez, Jason Shiers, Matthew Crittall, Andrew Novak, Colin Sambrook Smith Abstract Within a growing drug discovery company, scientists acquire (either through in house…
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ChemistryComputer aided drug designInformaticsInventory Management
Andrzej T Slominski, Tae-Kang Kim, Radomir M Slominski, Yuwei Song, Shariq Qayyum, Wojciech Placha, Zorica Janjetovic, Konrad Kleszczyński, Venkatram Atigadda, Yuhua Song, Chander Raman, Cornelis J…
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Computer aided drug design
FAQs
Target analysis helps build a comprehensive understanding of a biological target, enabling scientists to choose the best approach for drug discovery. It informs hit-finding strategies and supports the design of selective, effective compounds. It is a foundational capability which underpins many different aspects of drug discovery.
We use advanced computational techniques to assess binding site properties, evaluate druggability, predict protein structures, and analyze structural data. These capabilities complement biological validation and accelerate discovery timelines.
By providing insights into binding sites, druggability, and structural data, target analysis reduces uncertainty and optimizes both hit-finding and lead optimization strategies. This leads to better compound design and maximizes the impact of experimental data.
Yes. We use both advanced AI-based protein structure prediction tools and homology modeling to model targets where experimental structures are unavailable. However, it’s important to consider:
• Accuracy varies by target type – predictions for highly flexible or disordered regions can be less reliable
• Confidence scores matter – low-confidence regions should be interpreted with caution
• Experimental validation is still essential – predicted models should complement, not replace, experimental data
Related Solutions
We bring together a dynamic blend of new talent and experienced pharmaceutical industry experts from a round the world, delivering excellence across every stage of 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.
Helping you design and optimize ternary complexes with precision, combining advanced modeling and collaborative expertise, making previously “undruggable” targets tractable.
Using advanced AI and proven modelling techniques to predict protein structures with confidence, accelerating structure-based drug design and discovering novel therapeutic possibilities.
Clinically focused medicinal chemistry combining design excellence, AI-driven insight, and collaborative expertise to deliver molecules aligned with your goals.
