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A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery

2020-10-16

Abstract excerpt

Free energy perturbation (FEP) has become widely used in drug discovery programs for binding affinity prediction between candidate compounds and their biological targets. Simultaneously limitations of FEP applications also exist, including but not limited to, the high cost, long waiting time, limited scalability and application scenarios. To overcome these problems, we have developed a scalable cloud computi...

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Literature Corpus work: 57c57b1d-f0ad-5dec-b6df-4491457b33bb
DOI: 10.26434/chemrxiv.13096157.v1

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