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Solid state research
Crystal structure prediction empowering solid-state chemistry solutions
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overview
AI-powered platform
enhancing solid-state R&D
XtalPi combines computational chemistry and AI to empower pharmaceutical solid-state research with advanced resources and expert support.
Application
Advanced solid state computational service
Platform
Crystal structure prediction
Evaluate the polymorphic risk of the target system
Virtual Screening
Select optimal coformers/solvents for crystallization
Morphology prediction
Predict morphology under solvents/additives conditions
Underlying Technology
Cloud computing platform
High throughput automation lab center
Data engineering center
Theoretical basis
Quantum physics
AI & Machine learning
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XtalCSP™ Crystal Structure Prediction
CSP driving polymorphic risk assessment & stability analysis
CSP performs the global search of crystal structures of the target molecule and the other optional components in the corresponding searching space, aiming at the crystal structure of the thermodynamically stable crystalline form and the relative stability between stable forms.
Crystal structure prediction (CSP) technology offers a robust tool, bringing computational analysis to the forefront of polymorphic risk assessment. Our CSP services cover a variety of systems including polymorphs, salts, cocrystals, hydrates/solvates, etc.
- Application scenarios
Cross validation between predicted forms and experimental forms to determine the energy ranking of experimentally obtained crystals
Risk assessment of form conversion
Recommendation of experimental conditions to prepare novel crystalline forms
Property predictions (solubility, morphology, mechanical properties, etc.) of crystalline forms in early-stage drug discovery
- Workflow
Input Molecule
Conformation Analysis
Force Field
Training
Training
Crystal Structure Generation
Energy Ranking & Clustering
Energy Landscape & Free Energy Trend
Crystal structure prediction (CSP) performs the global search of crystal structures of the target syste in the corresponding searching space, aiming at the crystal structure of the thermodynamically stable crystalline form and the relative stability between stable forms, to evaluate the polymorphic risk of the target system.
- Technical Advantages
Advantage 01
High availability by State-of-Art technology
Leveraging CSP for broader investigation space, including anhydrates, salts, cocrystals, hydrates and solvents systems with flexible APIs for
Advantage 02
Higher
success rate
Derisked more than 300 systems since 2017 and all crystalline forms obtained by crystallization experiments can be covered in the CSP study.
Advantage 03
Shortened research timeline
CSP can be completed in 2-3 weeks for regular systems and 6-8 weeks for those complex systems
Advantage 04
Reduced
cost
CSP does not require APIs or experimental facilities, which effectively reduces the cost of research and development.
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Solid-state Virtual Screening Services
Improving solid-state screening efficiency with XtalPi’s virtual platform
XtalPi’s independently developed solid-state virtual screening platform addresses key challenges in the experimental screening process. By computing binding propensities between the target API and various solvents, coformers, counter-ions, and carriers, it streamlines the selection of the optimal coformer.
This reduces the lengthy experimental verification cycles for solid dispersion stability, ultimately improving efficiency and increasing the success rate of solid-state screening.