Lead Optimization Service | Drug Discovery
- Increasing target potency and functional efficacy
- Improving selectivity to minimize off-target activity
- Enhancing metabolic stability and oral bioavailability
- Reducing toxicity, reactive metabolites, and CYP liabilities
- Optimizing solubility, permeability, and formulation potential
- Establishing a robust synthetic route for scale-up
Lead optimization is the stage in which validated lead compounds are chemically refined to improve their drug-like characteristics. The ultimate objective is to select a candidate with a superior pharmacological profile that meets the criteria for preclinical development and Investigational New Drug (IND) submission.
This process typically focuses on:
This process involves iterative structure–activity relationship (SAR) studies, high-throughput in vitro screening, ADMET profiling, and structure-based drug design. Lead optimization is inherently multidisciplinary and relies on close integration between chemistry, biology, pharmacology, and computational modeling.
Service at MtoZ Biolabs
MtoZ Biolabs offers a comprehensive Lead Optimization Service designed to advance your early-stage leads into preclinical candidates. Our Lead Optimization Service platform integrates medicinal chemistry, bioassay development, pharmacokinetics, safety screening, and structural biology to systematically optimize each aspect of compound performance. Whether you are working on small molecules, macrocycles, or targeted covalent inhibitors, our data-driven approach ensures high-quality, clinically viable outcomes.
Analysis Workflow
Our lead optimization workflow is built on iterative DMTA (Design–Make–Test–Analyze) cycles, ensuring that each design decision is guided by real-time biological and pharmacokinetic data:
1. Lead Assessment
We begin by evaluating existing SAR, pharmacokinetic, and safety data to understand compound performance and identify the most promising series for optimization.
2. Analog Design and Synthesis
Our medicinal chemistry team designs focused analog libraries based on SAR insights, scaffold modifications, and, where applicable, AI-assisted predictions. Libraries are built to address potency, selectivity, and ADME challenges, followed by rapid synthesis of compound sets to support efficient DMTA (Design–Make–Test–Analyze) cycles.
3. In Vitro Testing
All synthesized compounds are evaluated through customized assay cascades, including biochemical, cellular, or phenotypic readouts to assess activity, cytotoxicity, and selectivity. In parallel, early ADME profiling—such as solubility, metabolic stability, and permeability—is conducted to identify liabilities before in vivo investment.
4. In Vivo Evaluation (as needed)
For prioritized compounds, in vivo pharmacokinetic studies are performed in mouse, rat, dog or other species to assess exposure, half-life, and clearance. Select compounds may also be evaluated for preliminary efficacy and tolerability in disease-relevant animal models.
5. Data Integration and Optimization
All bioactivity, safety, and ADME data are integrated to refine SAR understanding, identify optimal substitution zones, and guide the next round of compound design. This iterative optimization continues until predefined criteria for a preclinical candidate are achieved.
6. Candidate Nomination
Based on the integrated results, we select the most suitable lead compounds aligned with the client’s development goals and provide a comprehensive report to support preclinical advancement or IND-enabling studies.
Service Advantages
☑️AI-Driven Rational Design
Leveraging advanced computational drug design, including physics-based simulations and AI-powered prediction models, we enable data-guided molecular optimization to improve potency, selectivity, and developability.
☑️Fully Integrated Optimization Platform
MtoZ Biolabs combines in silico design, medicinal chemistry, and biological evaluation in a seamless, end-to-end workflow. This tight integration accelerates the optimization cycle and enhances overall project efficiency.
☑️Multidisciplinary Expert Support
Our multidisciplinary expert team collaborates at every stage to support informed decision-making and accelerate the transition from lead to clinical candidate.
☑️Time- and Cost-Efficient Execution
Our optimized approach and extensive experience enable rapid iteration while minimizing resource consumption, delivering Lead Optimization Service with a high return on investment for our clients.
Deliverables
1. Materials, Instruments, and Methods
2. Raw and Processed Data Files
3. Synthetic Route Overview of Compounds
4. Structural Characterization Data
5. In Vitro and In Vivo Pharmacodynamic Data and ADME
6. Candidate Compound Summary
Contact us to learn more or request a customized proposal for your lead series!
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