XtalPi Inc.

At XtalPi, we’re redefining drug discovery with our advanced software and cutting-edge lab automation platform. Our software enables novel compound design and exploration of untapped chemical space, while our lab automation transforms these creative ideas into real-world chemistry data with unmatched speed and reliability. Key features include: 🔹 Scalable Data Production: Automates up to 10,000 reactions weekly, covering 80% of common med chem reactions and generating 30,000+ data points monthly. 🔹 Integrated Chemistry Execution: Combines advanced software, intelligent algorithms, and modular workstations to optimize workflows and boost discovery efficiency. 🔹 High Reproducibility: Delivers consistent, quality results through optimized reaction conditions. Learn More: https://hubs.li/Q02X1F290 #AutomationInnovation #LabAutomation #AI #Robotics

🎉 Celebrating XtalPi’s and the Community’s Success in Crystal Structure Prediction! Since XtalPi's founding, one of our core missions has been to develop cutting-edge computational tools that tackle complex challenges in drug and materials discovery. Crystal Structure Prediction (CSP) is essential in fields like pharmaceuticals and materials science, aiming to accurately predict thermodynamically stable crystal structures. Our team is honored to participate in the 7th CSP Blind Test, which is a unique opportunity to collaborate with industry and academic peers, push scientific boundaries, and validate our efforts. Learn more about the Blind Test from CCDC - The Cambridge Crystallographic Data Centre: https://hubs.li/Q02X0RyX0 Key Takeaways: 🔹 Participants were challenged with 7 systems to predict experimental polymorphs and their relative stabilities using ab initio methods. 🔹 XtalPi (Group 10) was one of the only two first-tier performers (Group 10 and Group 20) among 28 participating groups. 🔹 Our CSP platform successfully predicted structures for 6 out of 7 compounds, identifying a polytypic structure for molecule XXIX within the RMSD_30 criteria. 🔹 The success of Groups 10 and 20 showcases the potential of current CSP methods, inspiring ongoing advancements in predicting molecular crystal structures. 🔹 The test results are documented in two articles, covering structure generation and the ranking of predicted crystal structure by stability, benchmarking current CSP techniques. Results of the 7th CSP Blind Test: https://hubs.li/Q02X0KZn0 Congratulations again to the XtalPi team and those who contributed to this milestone in advancing materials science research! #crystalstructureprediction #AI #materialscience #CCDC #7thCSPBlindTest

Request Your Free Trial Now: https://hubs.li/Q02W9h1G0 In highly competitive intellectual property (IP) landscapes, existing methods like fragment-based design and high-throughput screening often fall short in generating compounds with both novelty and diversity. XtalPi’s XMolGen changes that, using AI and reinforcement learning to generate diverse scaffolds and explore new chemical spaces. With features like virtual docking, synthesis suggestions, and drug-like property predictions, XMolGen supports applications including de novo molecular generation, library enumeration, and virtual screening. Enhance novelty, strengthen your IP profile, and accelerate discovery with XMolGen. Free trials available upon request. #artificialintelligence #moleculargeneration #virtualscreening #drugdiscovery

Join us for Dr. Zhixiong Lin's presentation at Discovery US 2024 on November 7, where he will speak on "The Reality of AI Drug Discovery: Revolution or Pandora's Box." Through real case studies, we'll highlight how XtalPi's AI and automation approaches drive innovation and efficiency in our drug discovery projects. But we’ll also explore a key question: Is AI in drug discovery a groundbreaking revolution—or a Pandora’s Box? #artificialintelligence #drugdiscovery #discoveryus2024

Read Our Case Study Here: https://hubs.li/Q02VM5tm0 Tired of slow, resource-heavy polymorph screening that delays your drug development? When tight timelines and limited material availability are at stake, traditional methods often fall short—leading to costly delays. The XtalPi team was tasked with analyzing two similar Remdesivir anhydrates and utilized a combined experimental and computational approach to quickly identify the most stable polymorph for reliable drug product development. Here's how we delivered results 2x faster than standard polymorph research: • Utilized MicroED to identify the crystal structures of Form II and, for the first time, of Form IV, explaining their similar XRPD patterns and properties. • Leveraged AI-powered Crystal Structure Prediction (CSP) to predict and recommend Form II as the most stable anhydrate at room and high temperatures, well ahead of traditional timelines.  #MicroED #crystalstructureprediction #drugdevelopment

Explore XFEP's flexible licensing and free trials today: https://hubs.li/Q02VnNV80 Free energy perturbation (FEP) is a powerful method in early-stage drug discovery, but its high computational demands and costs make large-scale screening challenging. XFEP addresses these challenges with: 🔹 Superior Accuracy: Advanced force-field calculations for accurate binding affinity predictions. 🔹 Efficient Cloud-based Computational Resource Utilization: Execute resource-heavy calculations more efficiently, making predictions accessible for projects of any size. With XFEP, you get the accuracy of FEP and high efficiency, making it the ideal solution for advanced small molecule drug discovery. Learn More: https://hubs.li/Q02Vnp5p0 #drugdiscovery #xfep #fep #bindingaffinitypredictions

Sign Up for Free Trial: https://hubs.li/Q02TZPV90 PatSight significantly reduces the time spent on compound data extraction compared to industry benchmarks while delivering key data in CSV or SDF files, fully compatible with various software platforms to ensure seamless integration into your existing tools and workflows. 🔹In the case of the FGFR2 patent (WO2020231990), containing data for 1,500 molecules (including a clinical-stage candidate), PatSight extracted all compound data, assay details, and activity values within just one hour. 🔹With PatSight and MolValley's SAR analysis module, we quickly identified key fragments and created SAR models, accelerating project development. Interested? Free trials available for beta testers!

Sign Up for Free Trial: https://hubs.li/Q02TGvN70 Tired of spending hours extracting data from patents and papers? Meet PatSight (beta version), XtalPi’s AI-powered tool that automates extraction from up to 12 patents at once, delivering key data in CSV or SDF files within just 1 hour. Key features include: • Automated extraction of chemical structures and associated properties • Multilingual support (English, Chinese, Japanese) for global accessibility • >95.5% accuracy in compound and structure recognition using advanced AI models • A built-in SAR analysis platform to streamline research Accelerate your discovery—save time, reduce errors, and focus on innovation with PatSight. Learn More: https://hubs.li/Q02TGsSk0 #SmallMoleculeDiscovery #AIinPharma #PatSight #Productivity

Cheers to 10 years of XtalPi! 🥳 During the past decade, XtalPi has become one of the game-changers in using AI and automation to transform pharmaceutical and material discovery. With passionate global teams, AI-empowered platforms, and an automation infrastructure of over 500 robotic workstations, we're at the forefront of shaping the future of drug and material development with our diverse network of collaborators. A huge shoutout to our amazing team, partners, and industry peers for being part of this incredible journey. Here's to another decade of making impacts and achieving greatness together! 🍾 #XtalPi #DecadeOfInnovation #AIRevolution #PharmaTech #FutureOfRnD #CelebratingSuccess #TeamXtalPi #XtalTeam #10YearsStrong"

Join us at Formulation & Delivery by Oxford Global in San Diego, where Dr. Michael Bellucci, Senior Director of R&D, will be presenting on October 16 at 11:35 AM PST. His talk, "Transforming Solid Form Selection from Art to Predictable Science," will showcase how our XtalGazer platform revolutionizes polymorph screening and nomination—using fewer materials, less manpower, and faster results. Be sure to stop by Booth 1 to meet the XtalPi team and learn more about our offerings! #polymorphscreening #crystallization #artificialintelligence #automation