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.
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 structure-based drug design platform combines quantum-level analysis, dynamic simulations, and advanced free energy calculations to help you understand binding energetics and interaction patterns with precision.
By integrating commercial and proprietary tools including Fragment Molecular Orbital (FMO-SP), Molecular Dynamics, and Non-Equilibrium Switching (NES) methodologies, we deliver deeper insights that guide compound optimization and accelerate confident decision-making.
Sygnature Discovery’s SBDD platform integrates structural biology with advanced computational chemistry to help you design better compounds, faster. By translating three-dimensional protein structures into actionable insights, we guide optimization strategies that improve potency, selectivity, and stability.
Our expert team applies quantum mechanics, free energy calculations, molecular dynamics, and flexible docking to deepen under standing of protein-ligand interactions. These insights support confident, data-driven decisions at every stage of your discovery program.
Our Structure Based Design Solutions
Relative Binding Free Energy (RBFE) Calculations
We utilize cutting-edge RBFE calculations via Non-Equilibrium Switching (NES) methodology on OpenEye’s Orion® platform to predict compound affinity with exceptional precision. This enables robust compound ranking and helps prioritize the most promising candidates.
Fragment Molecular Orbital- Syngature Platform (FMO-SP)
Classical force fields often miss critical interactions. Our FMO platform applies quantum mechanics to quantify residue-level energetics, enabling precise interpretation of electrostatics, charge transfer, and dispersion effects in complex systems.
Molecular Dynamics (MD) Simulations
Go beyond static structures. Our MD workflows reveal how targets and ligands behave in motion to assess stability, reveal hidden pockets, and discern interaction patterns. We leverage commercial tools alongside proprietary mixed-solvent and membrane setups to deliver fast, actionable insights to guide smarter molecular design.
We apply homology modeling and AI-based approaches to predict protein structures when experimental data is unavailable, supporting structure-based design even for challenging targets.
Using water-map technology, we identify favorable and unfavorable solvent regions in the binding site. This helps guide functional group placement in a lead compound to enhance potency and selectivity.
Structural Biology
We generate protein constructs and obtain X-ray crystallography data for targets lacking structural information. This supports binding mode elucidation and drives structure-based optimization.
We can prioritize design ideas and factor in ligand and/or protein flexibility while utilizing a 3D fully-interactive ligand editor enables real-time optimization within the binding site.
Key Benefits
Our comprehensive computational platform harnesses the power of advanced computational chemistry combining quantum-level insights with cutting-edge calculations to help you confidently rank compounds, optimize interactions, and accelerate your drug discovery pipeline.
Comprehensive Computational Toolkit
Our platform integrates commercial and proprietary tools including Non-Equilibrium Switching free energy calculations, Fragment Molecular Orbital analysis, Molecular Dynamics, and flexible docking to deliver deep understanding of binding energetics and interaction patterns.
Quantum-Level Interaction Analysis
Our Fragment Molecular Orbital (FMO-SP) approach applies quantum mechanics to dissect residue-level energetics; capturing electrostatics, charge transfer, and dispersion effects that classical force field methods often miss.
Precision in Affinity Prediction
Advanced Relative Binding Free Energy (RBFE) calculations using NES methodology on the Orion® platform enable rapid and accurate compound ranking, helping you to prioritize the most promising candidates with confidence.
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…
Journal Papers
FAQs
We work across diverse target classes, including kinases, GPCRs, ion channels, and systems lacking structural data.
Detailed interaction maps, free energy profiles, MD trajectory analyses, and quantum-level residue energetics, plus tailored reports and raw data files upon request
We combine industry-leading tools such as Short-Trajectory MD (STMD) and Non-Equilibrium Switching (NES) with proprietary innovations like Fragment Molecular Orbital FMO and mixed-solvent MD to deliver deeper insights and drive successful structure-based drug design programs.
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.
Providing Relative Binding-Free Energy Calculation using Non-Equilibrium Switching (NES) powered by OpenEye’s Orion® platform. Delivering precise binding affinity predictions to help you rank compounds with confidence and prioritize synthesis decisions for the most promising candidates early in the discovery process.
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.
Using advanced AI and proven modelling techniques to predict protein structures with confidence, accelerating structure-based drug design and discovering novel therapeutic possibilities.
Gain structural insights that guide smarter drug design through cryo-EM, NMR, and X-ray crystallography supported by expert analysis and collaboration.
Comprehensive target class solutions integrate advanced assays, structural biology, and medicinal chemistry to accelerate hit-to-lead and candidate selection.
Main home page for the Protein Science and Structural Biology Department. We take time to understand your target and the ultimate aims of the project and tailor our approach accordingly.
Delivering validated, high-quality hits through integrated technologies, strategic insight, and expert collaboration to advance your program with confidence.
Our Computer Aided Drug Design (CADD) capabilities combine deep scientific expertise with advanced AI, machine learning, and informatics infrastructure to support smarter, faster decision-making across the drug discovery pipeline.
