Hit Identification

Physical Libraries Meet AI-Driven Virtual Design

Key Features of Our Library Design Services:

• 10M+ Diverse Physical Compound Collections — Spanning natural products, FDA-approved drugs, target-focused subsets (kinases, GPCRs, proteases, ion channels), and drug-like fragment libraries. All compounds are purity-verified by LC-MS and NMR.
• AI-Customized Focused Library Design — Our computational team employs structure-based virtual screening, pharmacophore modeling, and ADME/T prediction to tailor "made-to-order" screening sets based on your target's binding pocket topology.
• Gene-to-Structure Integration — Libraries can be designed against AI-predicted or experimentally determined structures, ensuring the chemical space explored is structurally relevant from day one.

Explore the Power of Smart Library Design:

Whether you have a well-characterized crystal structure or a homology model, we bridge computational library design with physical compound logistics. For seed-stage biotechs without existing collections, our AI-focused libraries maximize hit probability while minimizing screening costs. For pharma teams, we supplement internal libraries with computationally enriched external chemical matter, and every compound is tracked from virtual selection to plate delivery under encrypted data protocols.

Biochemical & Cellular Assays Optimized by Molecular Simulation

Key Features of Our HTS Assay Development Services:

• Multi-Modal Detection Platforms — FRET, TR-FRET, FP, AlphaScreen, luminescence, and cellular functional readouts for enzymes, receptors, PPIs, and ion channels. Assays are validated for robustness (Z' > 0.5), reliability, and cost-efficiency.
• In Silico Condition Optimization — Molecular dynamics simulations predict target conformational stability and active-state populations under varying buffer, pH, and cofactor conditions, shortening empirical optimization cycles.
• Structure-Guided Assay Design — For projects with available co-crystal structures or Cryo-EM maps, we use binding pocket analysis to select detection formats and reference compounds that are structurally validated.

What We Offer:

Traditional assay development relies on months of empirical buffer screening. Our integrated approach uses microsecond-level MD and binding free energy calculations to identify optimal protein constructs, buffer compositions, and detection formats before the first plate is run. We deliver assay validation reports with full specifications, SOPs, and QC statistics—ready for immediate transition to high-throughput screening.

Computation-First Virtual Funnel + Biophysical Validation

Key Features of Our HTS Services:

• Automated High-Throughput Execution — 100,000+ compounds/day via Tecan Fluent / Hamilton Vantage liquid handling, multimode plate readers, and automated compound management. Full barcode tracking and sample integrity monitoring.
• AI-Driven Pre-Screening — AI-enhanced virtual screening at the 10^8-compound scale using molecular docking, pharmacophore matching, and ML scoring reduces physical screening load by >90% while improving hit rates 3–5 fold.
• High-Throughput Structural Validation — Our integrated high-throughput crystallography and Cryo-EM capabilities enable rapid determination of multiple target-ligand complex structures, confirming binding modes at atomic resolution.

Explore the Power of Smart HTS:

For virtual biotechs, Smart HTS means you only pay for physical testing on compounds that have already survived a billion-molecule computational gauntlet. For pharma teams, it means your proprietary collections are deployed with maximum efficiency. When primary screening completes, hits move directly into biophysical confirmation (SPR/ITC) and structural studies—no vendor handoffs, no lost momentum.

Weak-Affinity Biophysical Detection + Computational Fragment Growing

Key Features of Our FBS Services:

• Sensitive Biophysical Platforms — SPR, NMR, TSA, ITC, BLI, and MS specifically tuned to detect weak fragment binding (mM–μM) for low molecular weight compounds (150–300 Da).
• Computational Hotspot & Growing Analysis — Binding pocket analysis identifies key interaction regions to guide rational fragment library selection. Molecular docking and MD simulations predict optimal fragment-growing vectors to transform weak binders into high-affinity leads.
• One-Stop Gene-to-Structure Support — We provide target protein production, purification, and co-crystal soaking / Cryo-EM validation under a single project structure.

What We Offer:

FBS is our preferred entry point for "undruggable" targets—membrane proteins with shallow pockets, PPI flat interfaces, and nucleic acid-protein complexes where traditional HTS libraries fail. Our MagHelix™ FBDD Platform integrates CADD, structural biology, and biophysics under one roof. Fragment hits are validated structurally from day one, giving your medicinal chemistry team atomic-resolution guidance for optimization.

Phenotypic Cell Models Analyzed by Deep Learning

Key Features of Our HCS Services:

• Multi-Parameter Phenotypic Imaging — Automated high-resolution systems simultaneously monitor cell morphology, signaling pathway activation, organelle dynamics, and subcellular rearrangements—critical for diseases with complex or unclear mechanisms.
• AI-Driven Image Analysis — Deep learning algorithms perform automated feature extraction and unsupervised clustering, identifying compounds with unique mechanisms of action (MoA) that single-parameter biochemical screens miss.
• Physiologically Relevant Disease Models — Screening in primary cells, iPSC-derived models, and engineered reporter lines captures phenotypes closer to natural physiological states, rapidly excluding cytotoxic or membrane-impermeable compounds.

Explore the Power of AI-Enhanced Phenotypic Screening:

For targets where the biology is not fully validated, HCS provides an unbiased, systems-level entry point. Our computational pipeline connects cellular phenotypes to molecular hypotheses through in silico transcriptomic matching and pathway analysis. When combined with our zebrafish in vivo platform, HCS hits can be triaged for efficacy and toxicity in whole-organism models within weeks.