On September 28, 2021 XtalPi, a leading AI drug discovery company, reported a research collaboration with Acerand Therapeutics, a biotechnology company specialized in developing best-in-class and or first-in-class drugs (Press release, Acerand Therapeutics, SEP 28, 2021, View Source [SID1234641762]). 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.

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The 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 Co-Founder and SVP 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 efficiency in 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.