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XtalPi Advances Global STEM Education Through AI-Powered Science Outreach
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XtalPi Sweeps Prestigious Awards, Earning Global Recognition for AI Innovation
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XtalPi Partners with UCB to Accelerate Next-Gen Biologic Development via AI-Powered XtalFold™ Platform
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XtalPi Deploys AI Peptide Platform in Landmark Cancer Collaboration with Singapore Research Consortium
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Dr. Ma Jian Honored with 2024 EY Entrepreneur Of The Year Award
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XtalPi Wins Prestigious ESG Honor at 2024 Hong Kong Corporate Governance Awards
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XtalPi Crowned Champion at Global Crystal Structure Prediction Challenge
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XtalPi Joins Forces with Microsoft China to Pioneer AI-Driven Breakthroughs in Life Sciences and Beyond
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XtalPi Licenses XtalFold™ AI Platform to Janssen Biotech for Next-Gen Biologics Discovery
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XFEP
Development of small molecule selective inhibitors with XFEP
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Software
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XFEP
Discovery of Novel Non-covalent GPX4 Potent Hits with XFEP
Case Studies
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Software
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XFEP
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XmolGen
Discovery of Novel Leads Targeting a Highly Flexible Allosteric Site with XMolGen and XFEP
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Small Molecule Drug Discovery
Hit Identification – SARM1 Structural Elucidation By Internal Cryo-EM Platform
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Small Molecule Drug Discovery
Identifying Novel FGFR3 Inhibitors By XtalPi-Curated HTS Diversity Library
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Case Studies
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Solid State Research
How XtalPi Utilized MicroED to Tackle Different Polymorphism Challenges
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Accelerated Identification of the Most Stable Remdesivir Polymorph in 33 Days Using an Integrated Experimental and Computational Approach
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Small Molecule Drug Discovery
Hit Identification – Novel Hits for GPX4
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MIT and XtalPi Forge Partnership to Pioneer AI-Driven Scientific Discovery
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Intelligent Cloud-Based Algorithms for Pharmaceutical Drug Formulation and Development
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Application Note: DEL Screening
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Dr. Wen Shuhao Appointed to MIT Visiting Committee, Becoming Youngest Member in Chemistry Division
Publications
Novel Computational Approach to Guide Impurities Rejection by Crystallization: A Case Study of MRTX849 Impurities
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Structural identification of vasodilator binding sites on the SUR2 subunit
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Toward accurate and efficient dynamic computational strategy for heterogeneous catalysis: Temperature-dependent thermodynamics and kinetics for the chemisorbed on-surface CO
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Boosting the predictive performance with aqueous solubility dataset curation
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Emerging Landscape of Computational Modeling in Pharmaceutical Development
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Scalable Bayesian Optimization Accelerates Process Optimization of Penicillin Production
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Perspective on SAMPL and D3R blind prediction challenges for Physics-Based Free Energy Methods
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Uncertainty Distribution of Crystal Structure Prediction
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Virtual Coformer Screening by a Combined Machine Learning and Physics-based Approach
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A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery
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Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free Energies
Publications
Selecting a Stable Solid Form of Remdesivir Using Microcrystal Electron Diffraction and Crystal Structure Prediction
Publications
Novel Physics-based Ensemble Modeling Approach That Utilizes 3D Molecular Conformation and Packing to Access Aqueous Thermodynamic Solubility: A Case Study of Orally Available Bromodomain and Extraterminal Domain Inhibitor Lead Optimization Series
Publications
Current State-of-the-art In-house and Cloud-Based Applications of Virtual Polymorph Screening of Pharmaceutical Compounds: A Challenging Case of AZD1305
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Polymorphism of Piroxicam: New Polymorphs by Melt Crystallization and Crystal Structure Prediction
Publications
Rich Polymorphism in nicotinamide revealed by melt crystallization and crystal structure prediction
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Computational Modeling of the Disulfide Cross-Linking Reaction
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Virtual Coformer Screening by Crystal Structure Predictions: Crucial Role of Crystallinity in Pharmaceutical Cocrystallization
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A fluorophore’s electron-deficiency does matter in designing high-performance near-infrared fluorescent probes
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Computational Prediction of Mutational Effects on SARS-CoV-2 Binding by Relative Free Energy Calculations
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Prediction of the Relative Free Energies of Drug Polymorphs Above Zero Kelvin
Publications
Computational Insights into Kinetic Hindrance Affecting Crystallization of Stable Forms of Active Pharmaceutical Ingredients
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Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methods
Publications
Guiding Lead Optimization for Solubility Improvement with Physics-Based Modeling
Publications
Optimal Designs for Pairwise Calculation: an Application to Free Energy Perturbation in Minimizing Prediction Variability
Publications
Solid-Form Transition Temperature Prediction from a Virtual Polymorph Screening: A Reality Check
Publications
Solubility of paracetamol in ethanol by molecular dynamics using the extended Einstein crystal method and experiments
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Enhanced QM/MM sampling for free energy calculation of chemical reactions: A case study of double proton transfer
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Understanding the entropic effect in chorismate mutase reaction catalyzed by isochorismate-pyruvate lyase from Pseudomonas aeruginosa (PchB)†
Publications
Harnessing Cloud Architecture for Crystal Structure Prediction Calculations
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Tuning peptide self-assembly by an in-tether chiral center
Publications
CHARMM Drude Polarizable Force Field for Glycosidic Linkages Involving Pyranoses and Furanoses
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Proper balance of solvent-solute and solute-solute interactions in the treatment of the diffusion of glucose using the Drude polarizable force field
Biotech
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Case Studies
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Small Molecule Drug Discovery
Lead Identification – Discovering Selective Inhibitors Against an Unreported Binding Pocket of SMARCA2 via a Rational Drug Design Approach
News
XtalPi’s AI Platform Validated as Partner Companies Secure IND Approvals and Major Funding
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XtalPi Debuts on HKEX Main Board as First 18C Listing, Pioneering AI + Robotics Innovation
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XtalPi Launches XtalGazer™: Revolutionizing Drug Crystallization with AI-Driven Precision
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Dr. Ma Jian Meets Hong Kong Chief Executive John Lee, Signs MoU with Hetao Shenzhen-Hong Kong Innovation Cooperation Zone
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Singapore Deputy Prime Minister Heng Swee Keat Visits XtalPi, Commends AI-Driven Innovations
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XtalPi Chairman Highlights AI as Foundational Infrastructure at Fortune Innovation Forum
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XtalPi Announces Collaboration with Lilly, Using AI + Robotics to Uncover First-in-class Therapeutics
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XtalPi Names New COO for U.S. Operations, Bringing Its Autonomous Labs to Boston in Continued Global Expansion
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XtalPi Announces Research Collaboration with Janssen
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Fierce Medtech names XtalPi as one of its “Fierce 15” Med Tech Companies of 2021
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Research Collaboration between XtalPi Inc and Acerand Therapeutics to develop potential novel anti-cancer therapies using High-precision Physics-based model and Machine Learning
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XtalPi and Signet Expand AI Drug Discovery Collaboration to Novel Cancer Target
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XFEP
Development of small molecule selective inhibitors with XFEP
Case Studies
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Discovery of Novel Non-covalent GPX4 Potent Hits with XFEP
Case Studies
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Discovery of Novel Leads Targeting a Highly Flexible Allosteric Site with XMolGen and XFEP
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Case Studies
,
Software
,
XFEP
Development of small molecule selective inhibitors with XFEP
Case Studies
,
Software
,
XFEP
Discovery of Novel Non-covalent GPX4 Potent Hits with XFEP
Case Studies
,
Software
,
XFEP
,
XmolGen
Discovery of Novel Leads Targeting a Highly Flexible Allosteric Site with XMolGen and XFEP