Computational Toxicology Methods in Chemical Library Design and High-Throughput Screening Hit Validation.
Computational Toxicology Methods in Chemical Library Design and High-Throughput Screening Hit Validation.
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DOI：
10.1007/978-1-4939-7899-1_13
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发表时间：
2018
期刊：
影响因子：
--
通讯作者：
Hevener KE
中科院分区：
文献类型：
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作者：
Hevener KE
在临床候选药物中发现分子毒性可能对药物发现过程的成本和时间轴两者具有显著影响。在筛选文库制备期间或替代地在命中验证过程期间早期鉴定潜在毒性化合物对于确保不花费宝贵的时间和资源来追求可能具有高人类毒性倾向的化合物是至关重要的。本报告重点介绍了计算分子过滤器的应用，适用于筛选前或筛选后，以确定和删除已知的反应性和/或潜在的有毒化合物，从药物发现活动的考虑。
The discovery of molecular toxicity in a clinical drug candidate can have a significant impact on both the cost and timeline of the drug discovery process. Early identification of potentially toxic compounds during screening library preparation or, alternatively, during the hit validation process, is critical to ensure that valuable time and resources are not spent pursuing compounds that may possess a high propensity for human toxicity. This report focuses on the application of computational molecular filters, applied either pre- or post-screening, to identify and remove known reactive and/or potentially toxic compounds from consideration in drug discovery campaigns.