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

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Development of small molecule selective inhibitors with XFEP
Discovery of Novel Non-covalent GPX4 Potent Hits with XFEP
Discovery of Novel Leads Targeting a Highly Flexible Allosteric Site with XMolGen and XFEP