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FEP协议构建器:使用主动学习优化自由能量扰乱协议.

César de Oliveira1, Karl Leswing2, Shulu Feng2

  • 1Schrodinger, Inc., 9868 Scranton Road, Suite 3200, San Diego, California 92121, United States.

Journal of chemical information and modeling
|August 18, 2023
PubMed
概括

使用FEP协议构建器 (FEP-PB) 的自动化自由能量扰动 (FEP) 协议优化快速生成准确的结合亲和预测. 这加快了药物发现的速度,以满足以前由手动FEP协议开发所限制的具有挑战性的目标.

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