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.
We accelerate hit discovery by screening billions of compounds in hours, combining advanced computational tools, curated libraries, and expert insight to deliver high-quality starting points for your program.
in silico virtual high-throughput screening (vHTS) offers a powerful, complementary and cost-effective way to identify hits and accelerate discovery.
Our team of 20+ computational chemists combines advanced modeling with secure, industry-leading software, high-performance computing, and chemically diverse compound libraries to uncover new chemical starting points for your drug discovery programs.
We apply both structure-based and ligand-based techniques to enrich compound sets for in vitro screening, significantly improving hit identification success.
• Structure-based screening using crystallographic data or homology models for structurally enabled targets.
• Ligand-based screening searches for compounds similar to known active molecules using pharmacophores, ligand shape-electrostatic similarity, or ligand fingerprints.
By combining virtual screening with diverse drug modalities, we enable our partners to address complex disease biology, overcome resistance mechanisms, and unlock new therapeutic pathways. This flexible, modality-agnostic strategy accelerates preclinical discovery advancing compounds towards the clinic with confidence.
Our secure access to Amazon Web Services (AWS) and our own high-performance computing infrastructure enables us to run vHTS projects involving billions of compounds in just hours. Once models are prepared, our experts review the data, select the most promising compounds, and coordinate purchase or synthesis for screening. Within weeks, trusted global vendors deliver compounds in the right format for in vitro testing so your program moves forward without delay.
Our in-silico Solutions
The quality of chemical matter screened is key. Sygnature provides access to vast commercial, proprietary, and virtual compound collections, ensuring high-value hits and leads. Combined with high-quality datasets, robust screening methodologies and validated workflows, we optimize outcomes and reduce risk.
Ultra-high throughput virtual screening
Using the OpenEye Orion platform, we can rapidly screen multi-billion 2D and 3D compound libraries, including Enamine REAL and Molport commercial catalogues for the prioritisation of key interactions, off target scoring, properties and novelty via:
• Shape-based screening with FastROCS+ for rapid comparison of billions of conformers in a highly parallel manner. Results can be recorded by docking and/or refining the ligand alignments using higher levels of theory
• AI-enabled “Gigadock Warp” for efficient sampling of massive chemical spaces.
• Pocket finding and ensemble docking for hypothesis-driven approaches.
Curated in silico libraries
We maintain a curated library of ~15 million commercially available, lead-like and drug-like compounds, derived from databases of commercial compounds, plus subsets from Enamine REAL and Molport collections for structure-based applications. We review and update our virtual library regularly to offer access to a highly relevant virtual screening collection.
STRATA: Our Exclusive Virtual Library
STRATA offers over 17 million proprietary, three dimensional, make-on-demand drug-like molecules based on high Fsp3 scaffolds developed during our European Lead Factory program, with a fully validated methodology for high throughput chemistry.
LeadFinder Prism Screening Library
We offer in silico screening of the subset of novel compounds synthesized in-house around these scaffolds. They are in stock for immediate biological testing as part of LeadFinder.
Bespoke Libraries
Sygnature Discovery can tailor bespoke virtual screening libraries and other commercial sets to your project needs.
Key benefits
Key Benefits
Our expertise in structure-based and ligand-based techniques can be applied to enrich a set of compounds for in vitro screening with higher potential for activity, significantly improving the chances of successful hit identification.
Capable – Screen billions of compounds in hours using AWS and Sygnature HPC
• Extensive access to secure high performance computing hardware on the Orion platform for Giga scale VS and an internal Sygnature HPC
• Routine concurrent usage of 20,000CPUs and 2,000GPUs on AWS
Diverse – Access curated and proprietary libraries, including STRATA
Our well-established access to Amazon Web Services (AWS) allows us to securely run vHTS projects involving millions of compounds in a matter of hours, once the model is prepared.
• Billion compound libraries ready to screen in 2D & 3D with zero database preparation time
• 14 million+ commercially available compounds and 30 billion+ make on demand compounds
Robust – Integrated workflows with advanced rescoring and triaging. Our experienced modelers can review the vHTS data and select compounds for purchase or synthesis and screening. We have identified reliable vendors from around the world which can supply compounds in an appropriate format for in vitro screening within only a few weeks.
• Established follow up semi-manual, multistage triaging workflows in place
• Integrated pipeline of multiple commercial and open-source tools
• Removal of pains, tox flags and bespoke project specific undesirables
• Offer High level rescoring e.g. Pose stability assessment or binding energy calculations by FMO
Experienced – 20+ specialists with extensive experience offering expert manual curation of hitlists.
• Extensive case studies covering many target classes, GPCR, ion channels, kinases etc
• Final visual assessment by experienced medicinal/computational chemist to ensure synthetically tractable selection chemical matter.
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…
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…
Journal Papers
FAQs
vHTS is an in silico approach that screens millions to billions of compounds rapidly using computational models. It offers a cost-effective, complementary alternative to traditional hit identification, accelerating drug discovery timelines.
We provide structure-based screening using crystallographic data or homology models, and ligand-based screening using pharmacophores, shape-electrostatic similarity, and ligand fingerprints. These methods enrich compound sets for higher hit potential.
With access to AWS and our internal HPC, we can securely run vHTS projects involving billions of compounds in hours, leveraging platforms like OpenEye Orion for giga-scale screening.
High-quality chemical matter, robust screening methodologies, and accurate structural models. Sygnature ensures these through curated libraries, proprietary scaffolds, and validated workflows.
Yes. Our experienced computational chemistry team review vHTS data, select compounds for purchase or synthesis, and coordinate with trusted vendors to deliver compounds for in vitro screening within weeks.
Partnering with Sygnature means faster, smarter hit discovery backed by significant expertise:
Speed : Screen billions of compounds in just hours using advanced HPC and cloud platforms.
Diversity : Access curated commercial libraries and proprietary collections for maximum chemical space coverage.
Robustness : Benefit from integrated workflows, multi-stage triaging, and high-level rescoring for reliable results which can be rescored by docking and/or refining the ligand alignments using higher levels of theory.
Expertise : Partner with 20+ specialists who combine computational and medicinal chemistry insight, supported by extensive case studies across diverse target classes.
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.
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.
Delivering integrated, modality-agnostic drug discovery to tackle complex biology, accelerate development, and advance innovative therapies with confidence.
Integrated hit identification using HTS, fragment screening, and advanced automation delivering high-quality starting points for successful drug discovery.
Designing diverse, synthesis-ready compound libraries with advanced computational techniques to accelerate hit discovery and enable innovative lead optimization.
