The discovery and development of a new drug is a long journey, with lots of challenges. On the other hand, recently AI technologies have made tremendous progress and have been applied to various industrial scenarios. ...
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The discovery and development of a new drug is a long journey, with lots of challenges. On the other hand, recently AI technologies have made tremendous progress and have been applied to various industrial scenarios. In addition,various AI models have been developed to solve specific problems in drug R&D, such as the use of GAN to generate new scaffolds, the use of deep neural network to construct predictors for molecules, and so on. But the question remains that how one can integrate these models together with necessary computation resources to accelerate the R&D process. In XtalPi(晶泰科技), we both develop and improve individual machine learning models, as well as look for the best practice of applying these models to real world projects through an integrated approach. In this talk, we would like to share how we approach key challenges in our practice by integrating machine learning, computational chemistry and cloud computing. Several examples will be discussed.
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