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XtalPi, a leading AI drug discovery company, announces a research collaboration with Acerand Therapeutics, a biotechnology company specialized in  developing best-in-class and or first-in-class drugs. The partnership will leverage XtalPi's highly accurate physics-based models and machine learning models to develop potential novel chemical entities for a cancer target. 

he collaboration focuses on facilitating new scaffold identification and lead optimization for a promising oncology target using highly accurate physics-based methods and machine learning models. XtalPi will provide machine learning-based high throughput screening for identification of novel scaffold and new chemical entities on a large-scale cloud computing platform. The proprietary free energy perturbation method in combination with a highly automated design-calculation workflow will be used to predict and analyze the binding affinities and inhibition mechanism during lead optimization. Acerand Therapeutics will provide highly valuable medicinal chemistry expertise and key experimental data to further refine the computational models and improve estimation accuracy.

XtalPi's automated calculation platform built with high accuracy free energy calculations can precisely depict the interaction between ligands and their targets. The utilization of this technology increases the success rate of lead optimization and novel scaffold identification, and reduces the time required for lead optimization.

XtalPi CEO Dr. Ma Jian's remark:

The nature of lead optimization is a long and highly complex process involving optimizing  molecule physical chemical, ADME, and PK properties. High speed and accurate prediction of ligand affinity and ADMET can significantly reduce the time and cost associated with the development of drugs, especially, the first-in-class drugs. XtalPi can simultaneously evaluate many molecules and speed up the design cycle using the in-house high precision computational chemistry and machine learning technologies combined with our high-capacity cloud computing platform. It is our pleasure to work with Acerand Therapeutics. By collaborating with Acerand Therapeutics, we take advantages of their medicinal chemistry and biology expertise in drug discovery combined with our stength in AI and computational chemistry to more effectively develop potential novel anti-cancer drugs to the patients across the globe.

Acerand SVP and Co-Founder Dr. Genshi Zhao's remark:

We are thrilled to join forces with XtalPi to develop potential novel anti-cancer therapies for the patients. As we all know, the drug discovery and development is a long and expensive process and there is an urgent need for the development of novel therapies. By leveraging XtalPi's leading physics-based models and machine learning capabilities, we can rapidly evaluate many molecules with high precision regarding their binding affinities and ADMET properties, which will significantly shorten the lead optimization process, thereby accelerating our drug discovery & development. Learnings from this target should apply to other targets. We believe this is a beginning of a long term and productive collaboration between Acerand Therapeutics and XtalPi. 

About XtalPi

We are a quantum physics-based, AI-powered drug R&D company with the mission to revolutionize drug discovery and development by improving the speed, scale, novelty and success rate. With operations in both China and the U.S., we strive to deploy the best capabilities and resources available to us in each market to meet the needs of our customers and collaborators.

We operate an integrated technology platform which combines the mutually informing and reinforcing cloud supercomputing-powered in silico tools and our wet lab with robotic automation, and enables discovery and development of innovative therapeutics at a pace and scale beyond traditional alternatives. We are among the pioneering AI-powered drug R&D companies in the world that have established a platform with an iterative feedback loop between quantum physics-based dry lab and wet lab capabilities.

About Acerand Therapeutics

Acerand Therapeutics, founded by industry veterans and Lilly Asia Ventures (LAV), is an innovative biotech company focusing on the discovery and development of novel best-in class and/or first-in-class drug candidates for clinical development. Acerand Therapeutics has operations both in Shanghai, China and in Indianapolis, US, to reflect its overall global strategy and business intents.