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Identifying new clotting factor XIa inhibitors in virtual high-throughput screens using PCA-GA-SVM models and signature

机译:使用PCA-GA-SVM模型和签名识别虚拟高吞吐量屏幕中的新凝血因子XIA抑制剂

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Blood Clotting Factor XI is an important actor in the clotting mechanism: it activates downstream zymogen involved in the clotting process. It can be targeted for activation or inhibition depending on treatment goals to enhance or inhibit clotting. In terms of antithrombosis treatment, Factor XI has emerged as a promising target to focus on. In this work, an iterative virtual high-throughput screening pipeline was proposed that can supplement current efforts to find inhibitors. The first iteration identified 11 compounds to test with 3 active for a hit-rate of 27.3%. The second iteration of the pipeline identified another 11 compounds to test with 7 active for a hit-rate of 63.6%. (c) 2018 American Institute of Chemical Engineers
机译:血液凝固因子xi是凝血机制中的重要作用者:它激活凝血过程中涉及的下游酶原。 可以针对治疗目标来激活或抑制来增强或抑制凝血。 就抗血栓形成治疗而言,因子XI被出现为关注的有希望的目标。 在这项工作中,提出了一种迭代虚拟高吞吐量筛选管道,其可以补充目前努力寻找抑制剂。 第一次迭代鉴定了11种化合物,以3个活性为27.3%的击球率测试。 管道的第二次迭代鉴定了另外11种化合物以测试7个活性为63.6%的击球率。 (c)2018美国化学工程研究所

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