XtalPi Inc.

Read Here: https://hubs.li/Q02_M4rt0 Traditional salt screening can be unpredictable and resource-intensive, but with XtalPi’s advanced virtual and experimental screening workflow, we overcame the challenge of a difficult-to-form salt compound. In this case, we demonstrated the capabilities of our workflow: ▪️ Our Salt Formation Propensity Prediction model, a hierarchical AI-based system, screened 4,070 experiments to recommend top 40 high-probability salt-forming counterions and solvent combinations. ▪️ Guided by model recommendations, experimental screening identified 7 crystalline salt forms with 5 counterions, each demonstrating high stability and salt formation propensity. ▪️ Solubility and hygroscopicity evaluations led to the selection of one lead salt form with superior physicochemical properties, meeting solubility and stability requirements and making it ideal for further development. #virtualscreening #saltformationpropensity #formulation #drugdevelopment

We’ve officially run our first chemical reaction in our new Somerville automation lab! Equipped with advanced capabilities, the lab integrates customizable and standard workflows to automate tasks such as reagent handling, reaction monitoring, and data collection, thereby improving efficiency while enhancing experimental precision and reproducibility. Leveraging the high-quality data generated by our automation and digitalization systems, we have developed a set of predictive chemistry models that enable us to better understand and optimize reaction processes. By integrating robotics and digital tools, the lab sets a new benchmark in R&D, offering unparalleled precision, scalability, and speed. Stay tuned for updates as we continue driving innovation and advancing the frontiers of science! #chemistry #automationlab #automation #artificialintelligence #robotics

We are thrilled to announce the completion of XtalPi’s first operational lab in the United States, located in Somerville, MA! 🎉 A heartfelt thank you to all our partners and global colleagues across multiple sites who played a pivotal role in bringing this lab to life. As a leading innovation platform addressing drug discovery challenges, we leverage cutting-edge AI, automation, and scientific expertise to advance technological innovation in chemistry and drug discovery. Our new automated robotics lab is designed to revolutionize pharmaceutical R&D, empowering us to conduct more innovative and intelligent discovery work locally in Boston. Stay tuned for updates and insights into the groundbreaking work happening at our Somerville lab! #automation #artificialintelligence #robotics #chemistry #automationlab

Access Our Application Note: https://hubs.li/Q02-ZfM50 Identifying stable polymorphs is vital for ensuring drug efficacy, stability, and manufacturability. Our XtalGazer™ CSP platform predicts all stable forms and mitigates transition risks to support robust drug development. Recently, our team successfully evaluated the relative stability of Forms A, B, and C of a targeted API across temperatures and determined the crystal structure of Form C—delivering results in just 8 weeks to de-risk the critical solid form selection process. Our Approach: - Predicted low-energy polymorphs including Forms A, B, and C using our high-accuracy CSP platform. - Determined Form C’s crystal structure using CSP and validated the predicted structure with our proprietary XRPD indexing algorithm. - Evaluated free energy trends and transition temperatures for low-risk solid form selection. #polymorphscreening #crystalstructureprediction #drugdevelopment

Imagine extracting 100+ compound structures and uncovering SAR insights from patent data in under an hour. With PatSight, XtalPi’s AI-powered chemical structure recognition tool, you can automatically capture key chemical structures and data (like cellular assay data) from up to 12 patents, delivered in editable CSV or SDF formats. Paired with our data management and analysis solution, you can instantly explore SAR and IP landscapes—saving hours and accelerating your path to new drug discovery. Check out our brochure down below! #patentanalysis #SARanalysis #PatSight #drugdiscovery

Check out our application note here: https://hubs.li/Q02ZqklB0 At XtalPi, we’re advancing DNA-Encoded Library (DEL) screening by integrating it with our XFEP platform to deliver fewer but higher-quality compounds while accelerating and improving hit discovery success rates. Our approach elevates DEL screening by: 1️⃣ Prioritizing High-Potential Compounds: Leverage virtual screening to effectively narrow down enriched DEL libraries and reduce synthesis demands. 2️⃣ Enhancing Accuracy: Incorporate docking scores as a computational validation layer, increasing confidence in hit identification. Learn more about XFEP: https://hubs.li/Q02ZqDQS0 #DrugDiscovery #DELScreening #ComputationalBiology #AIinPharma #XtalPi

Check out our new solid state white paper: https://hubs.li/Q02Z6zkW0 Polymorph screening is essential for drug formulation and development, but conventional methods are often time-consuming and resource-intensive. XtalPi's Crystallization Propensity Prediction Model uses hierarchical AI-driven predictions to improve success rates without relying on first-principles computation. By identifying key molecular and interaction features, the model ranks and recommends conditions to streamline and optimize screening. Key benefits include: 🔹Optimized Resource Utilization: Reduces manual work and experimental conditions, boosting efficiency and material use. 🔹Unbiased Experimental Design: Pre-trained on 140,000 simulations and fine-tuned with 7,000 experimental data points for reliable predictions. Integrated with our automation platform, we deliver efficient experiments, reduce manual effort, and ensure reliable results with enhanced crystallization propensity. Follow us on LinkedIn to stay up to date on our solid state white paper series! #crystallization #polymorphscreening #solidstateresearch #artificialintelligence

Request Your Free Trial Today: https://hubs.li/Q02YYPfl0 Free energy perturbation (FEP) is a powerful tool for binding affinity predictions, but its high computational costs and resource demands limit adoption. XtalPi's XFEP overcomes these challenges by using proprietary force fields and cloud-native infrastructure to screen thousands of compounds monthly, combining high computational throughput with superior accuracy in potency predictions. Here's what sets XFEP apart:  ✔️ Proven Track Record: Validated in 30+ drug discovery collaborations and 100+ targets. 🚀 Enhanced Computational Efficiency: Optimize resource usage, eliminate calculation bottlenecks, and integrate seamlessly into workflows, saving time and maximizing productivity. 💻 Flexible Access: Full license or pay-as-you-go options with unlimited GPU usage. Follow us on LinkedIn to learn more! #freeenergyperturbation #FEP #drugdiscovery

Secure Your Free Trial: https://hubs.li/Q02Yf_cJ0 Small molecule drug discovery starts with the scaffold—the framework that shapes diversity, drug-like properties, and target engagement. Designing innovative scaffolds requires balancing novelty with feasibility to ensure compounds possess drug-like profiles and are synthetically achievable. Here's how XtalPi's XMolGen revolutionizes library scaffold design: 🔹 Explore Chemical Space: Create structurally diverse libraries with novel scaffolds, including sp³-enriched designs, to enhance solubility and selectivity for safer, more effective drug profiles. 🔹 Eliminate Chemistry Development Hurdles: Ensure synthesizable designs with feasible pathways using synthesizability assessment, saving time and resources. With XMolGen, researchers can perform de novo generation, virtual screening, retrosynthesis, and fragment-based designs, bridging ideation and discovery. Click here to learn more: https://hubs.li/Q02Yg5TN0 #LibraryDesign #ScaffoldInnovation #SyntheticFeasibility #DrugDiscovery

Imagine extracting 100+ compound structures and uncovering SAR insights from patent data in under an hour. With PatSight, XtalPi’s AI-powered chemical structure recognition tool, you can automatically capture key chemical structures and data (like cellular assay data) from up to 12 patents, delivered in editable CSV or SDF formats. Paired with our data management and analysis solution, you can instantly explore SAR and IP landscapes—saving hours and accelerating your path to new drug discovery. Check out our brochure down below! #patentanalysis #SARanalysis #PatSight #drugdiscovery