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机器学习预测resveratrol药物的潜在能量表面:一个量子级计算.

Hossein Shirani1, Seyed Majid Hashemianzadeh1

  • 1Molecular Simulation Research Laboratory, Department of Chemistry, Iran University of Science and Technology, Tehran 16846-13114, Iran.

ACS medicinal chemistry letters
|November 20, 2024
PubMed
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这项研究验证了ANI-1x深度学习模型,用于准确预测抗帕金森症药物白醇的潜在能量表面. 这种量子级机器学习方法显著加快了计算药物发现研究的速度.

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