A Linear Combination of Pharmacophore Hypotheses as a New Tool in Search of New Active Compounds – An Application for 5-HT1A Receptor Ligands

This study explores a new approach to pharmacophore screening involving the use of an optimized linear combination of models instead of a single hypothesis. The implementation and evaluation of the developed methodology are performed for a complete known chemical space of 5-HT1AR ligands (3616 active compounds with Ki本研究探索了一种全新的药效团筛选（pharmacophore screening）方法，该方法采用经优化的模型线性组合替代单一假设开展筛选工作。所提出方法的实现与评估基于覆盖5-HT1AR配体的完整已知化学空间完成，该数据集包含3616个带有Ki值的活性化合物。