In Silico Screening of Compound Libraries
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Tioga’s approach to Compound Libraries Analysis integrates in silico simulations with empirical screening to assess and rank the potential of new molecules for skin drug delivery. This dual-layered approach minimizes trial-and-error and guides clients toward the most promising candidates early in development.
What We Analyze:
Molecular Properties:
Size, lipophilicity (LogP), ionizability (pKa), polar surface area, etc.
Permeation Potential:
Predicted via Potts & Guy model and other skin transport algorithms.
Chemical Risk Assessment:
Structural alerts for degradation, reactivity, or instability in the skin environment.
Benefits:
- Rapid prioritization of compounds, based on scientific criteria
- Accelerated development timelines
- Early insights that align R&D with clinical and commercial feasibility
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Benefits:
- Rapid prioritization of actives based on scientific criteria
- Accelerated development timelines
- Early insights that align R&D with regulatory and commercial feasibility
- New Chemical Entities (NCEs)
- 505(b)(2) submissions with novel formulation IP
- ANDAs with complex formulation attributes
Technical Development
Preformulation & Analytical:
Analytical method development and verification; assessments of ingredient compatibilities; solubility measurements; gauging of competitive product performances.
Formulation Innovation:
Assessment & improvement of a current skin-applied formulation; formulation concept & library design.
Skin Permeation Measurements:
Traditional diffusion cell studies using human cadaver skin (IVPT), synthetic membranes (IVRT), and specialized tissue models.
High Throughput Experimentation:
Leveraging our proprietary platforms including INSIGHT™, STORM™, FUROR™, TEMPEST™, and TORNADO™
Refinement & Optimization
Formulation Optimization:
QbD experiments, robustness assessment, excipient sourcing.
Performance Attributes:
Physical property measurements, esthetic evaluations.
Patent Support:
Freedom-to-operate engineering, patenting strategy, experimental data for claims.
Stability Testing:
Formal and informal stability assessments under normal and accelerated conditions
