Drug Discovery Services
Accelerated Drug Discovery Through Integrated Capabilities
Our drug discovery services deliver comprehensive, end-to-end drug discovery solutions that seamlessly guide your program from target identification and target validation to preclinical candidate selection. With decades of combined expertise across all major therapeutic areas and target classes, our multidisciplinary teams of scientists work in close collaboration to ensure rapid progression through key drug discovery milestones. By consolidating all critical integrated drug discovery capabilities under one roof—from AI-driven computational drug design and medicinal chemistry to biological validation, DMPK, and early safety assessment—we eliminate fragmented workflows, reduce administrative complexity, and accelerate your drug development timeline by up to 40%.
Leveraging state-of-the-art drug discovery technologies including AI-based drug design, structure-based drug discovery, lead optimization, and predictive DMPK modeling, we transform scientific insights into actionable preclinical drug candidates with optimal potency, selectivity, and developability. Our client-centric drug discovery approach ensures complete transparency at every stage, with dedicated drug discovery project leaders providing strategic oversight and regular milestone updates. Whether you’re a virtual biotech, startup biotech, or established pharmaceutical company seeking specialized drug discovery services, our flexible engagement models scale to meet your unique needs while maintaining the highest standards of scientific excellence, data integrity, and intellectual property protection.
Our team has over two decades of experience, with a demonstrated history of delivering 100+ preclinical candidates in oncology, neuroscience, immunology, and rare disease programs, and supporting the transition of multiple assets into clinical development. Partner with us to access a proven system where expert knowledge, cutting-edge technology, and operational efficiency converge to transform your innovative ideas into viable therapeutic candidates ready for human testing.
Integrated Drug Discovery
Seamlessly blending biology and chemistry expertise through co-located teams to accelerate your compounds from concept to candidate selection.
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AI & Computational Chemistry
AI-driven molecular design combining computational chemistry and deep learning to accelerate target identification and lead optimization.
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Discovery Chemistry
Innovative synthetic approaches and medicinal chemistry expertise to design and deliver patentable molecules.
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Discovery Biology
Advanced screening and validation capabilities to identify promising targets and mechanisms of action.
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Toxicology Services
Expert safety assessments using specialized studies to identify and mitigate potential risks.
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Pre-Clinical
Comprehensive evaluation and optimization of drug candidates, ensuring safety, efficacy, and regulatory compliance before clinical trials.
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Target selection & characterization
Target ⇄ Disease association
Disease mechanisms
Model selection and assay planning
Approach
- Omics (Genomics)
- Pathway analysis
- Knock-in / knock-out studies
In vitro assays
- Biochemical
- Orthogonal
- HTS formats
HTS / DEL / Virtual screening
- Library design / synthesis
- Hit validation / resynthesis
- Hit expansion / prioritization
In vitro assays
- Cellular mechanistic
- Cellular functional
- Relevant off-targets
Optimization
- Biochemical / cell potency
- Selectivity, Phys/Chem
- ADME / PK
- In vitro / in vivo tools
- Novelty
In vitro ADME assays
- Protein binding
- Metabolism
- CYP inhibit / induct
In vitro safety
- hERG
- Ion channels
Research operational plan
- Assay priority
- Key studies
- Critical path
Approach
- PK / PD / Efficacy
- Patient selection refinement
- Biomarkers
Human Dose Projection
- h-PK projection
- Safety / Tox data
DRF Tox (R/R)
- Bioanalysis
- GLP Tox (R/R)
- GLP Bioanalysis
Drug Substance
- CMC support
- Route scouting (define specs)
- Phase-appropriate process development
- Salt / polymorphism
- Scale-up
- Non-GMP manufacture / stability
Frequently asked questions
We’re here to help with any questions you have about our plans, supported features, and how our model works.
What drug discovery services does PI Health Sciences offer?
PI Health Sciences provides end-to-end integrated small-molecule drug discovery, spanning target assessment and validation, hit identification, hit-to-lead optimization, and lead optimization. Our programs integrate medicinal chemistry, computational chemistry, biology, DMPK, and early developability to generate high-quality candidate molecules optimized for downstream development.
How does PI Health Sciences support end-to-end drug discovery from hit identification to lead optimization?
Our IDD model integrates structure-based design, SAR strategy, multiparameter optimization (MPO), predictive modeling, and iterative design–make–test–learn cycles.
Core scientific capabilities include:
- Structure-guided design & binding mode validation
- SAR, MMP, and scaffold optimization
- Potency, selectivity, ADME, and safety optimization
- Data-driven compound prioritization
This ensures faster optimization cycles, reduced attrition, and confident candidate progression.
Can drug discovery programs be customized based on project scope and therapeutic area?
Yes. Our discovery programs are modular and customizable, supporting:
- Standalone discovery projects
- Fully integrated discovery partnerships
- Therapeutic-area-specific workflows (oncology, CNS, infectious disease, inflammation,
rare diseases)
Program scope is tailored based on timeline, budget, risk profile, biology complexity, and sponsor strategy.
How does data-driven drug discovery improve success rates?
Our data-driven discovery approach combines computational chemistry, machine learning, predictive ADME/Tox modeling, and experimental SAR to guide compound design.
This enables:
- Faster convergence on optimal chemical space
- Improved molecule quality across potency, PK, and safety
- Evidence-based go/no-go decisions
- Reduced late-stage failure risk
Ultimately, it increases probability of technical success (PoTS) and shortens discovery timelines.
How does PI Health Sciences apply AI in drug discovery?
We leverage AI and machine learning across multiple discovery stages, including:
- Virtual screening and hit triage
- AI-guided compound design and library enumeration
- SAR trend learning and activity prediction
- ADME/Tox and developability risk prediction
- Multi-objective optimization (potency, selectivity, PK, safety)
Our AI workflows augment scientific decision-making, accelerate design cycles, and improve compound quality while reducing experimental burden.
Insights & Resources
Insights from across our services
Pioneering Integrated Drug Discovery with Scientific Precision – PI Health Sciences
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PI Health Sciences: Redefining CRDMO Excellence from Molecules to Market
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End-to-End Integrated Drug Discovery
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AI in Drug Discovery: From Click to Clinic
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Contact Us
Connect with PI Health Sciences to explore how our drug discovery solutions can streamline your molecule’s journey from concept to market with precision and confidence.