COMPUTER AIDED DRUG DESIGN (CORE)

主要目标是发展计算机辅助 已知三维结构的两种受体的分子设计 结构和未知结构。 一个方面是发展 一组受约束的氨基酸（嵌合氨基酸）， 限制构象自由度的二肽， 保留必要的侧链功能用于识别。 这些 被掺入生物活性肽中 和血管紧张素来探测受体。 化合物的设计 特定的构象限制和一般的合成路线 并将它们整合到所需的肽中 顺序 在制备前必须对化合物进行表征， 生物测试 质谱分析是几个标准之一 用于确认中间体的鉴别和纯度，以及 的最终产品。

The primary objective is the development of computer-aided molecular design for both receptors of know three-dimensional structure and those of unknown structure. One aspect is development of a set of constrained amino acids (chimeric amino acids) and dipeptides which restrict the conformational freedom while still retaining necessary sidechain functionality for recognition. These are incorporated into biologically active peptides such as bradykinin and angiotensin to probe the receptor. Compounds are designed with specific conformational constraints and then general synthetic routes developed to prepare and incorporate them into the desired peptide sequence. It is essential to characterize the compounds prior to biological testing. Mass spectral analysis is one of several criteria used to confirm both identity and purity of intermediates as well as of final products.