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Molecular recognition: the fragment approach in lead generation.

机译：分子识别：线索生成中的片段方法。

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摘要

The successful practice of medicinal chemistry is crucially dependent on the principles of molecular recognition: the first and "fundamental" requirement for a drug is to bind to its target; specificity, or at least selectivity, of binding is also a must. Subsequent optimization steps to develop a lead compound into a drug are a complex mixture of processes that are not yet fully understood or predictable. Fortunately, criteria exist to discard leads that would be intractable for optimization. The concepts of non-lead-likeness and lead-likeness, in respect to drug-likeness and non-drug-likeness, have prompted a rich discussion in the recent medicinal chemistry literature. The fragment approach is an emerging philosophy in the process of lead compound discovery. The basic interactions responsible for binding affinity are defined from the protein interactions world according to the criteria of three-dimensional diversity to find new leads. New techniques in screening are used for the detection of the weaker interactions of fragments with their targets that might be undetectable in classical biological assays.
机译：药物化学的成功实践至关重要地取决于分子识别的原理：对药物的首要和“基本”要求是与靶标结合。结合的特异性或至少选择性也是必须的。将先导化合物开发成药物的后续优化步骤是尚未完全理解或可预测的复杂过程混合物。幸运的是，存在丢弃最优化难以解决的线索的标准。关于药物相似性和非药物相似性的非铅样和铅样概念在最近的药物化学文献中引发了广泛的讨论。片段法是铅化合物发现过程中的新兴哲学。根据三维多样性的标准，从蛋白质相互作用世界中定义负责结合亲和力的基本相互作用，以找到新的潜在顾客。筛选中的新技术用于检测片段与其靶标之间较弱的相互作用，而这在传统生物学分析中可能无法检测到。

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