药物重定位候选药物筛选路径

Screening Pathways of Candidates in Drug Repositioning

相对传统新药研发模式,药物重定位策略发现药物新用途具有显著的成本效益优势,能加快药物上市步伐,满足恶性肿瘤、罕见病、个性化医疗等特定领域药物临床用药需求,因而被各界关注。本文主要介绍了药物重定位的一般流程与候选药物筛选路径,如从非理性设计方法向基于相似性、基于结构虚拟筛选、推理与机器学习等理性设计方法发现重定位药物的系统性转变。

Compared with the traditional model of new drug research and development, drug repositioning strategy has significant cost-benefit advantages in discovering new uses of drugs, which speeds up drugs marketing and meets the clinical drug demands in specific fields such as cancer, rare diseases, personalized medicine, so it has been concerned by all walks of life. This paper mainly introduces the general process of drug repositioning and the screening pathways of drug candidates, such as the systematic transformation of discovering repositioned drugs from irrational design methods to rational design methods based on similarity, structural virtual screening, reasoning and machine learning.