工作流程
背景(考古学)
计算机科学
过程(计算)
虚拟筛选
药物发现
药物开发
开发(拓扑)
计算模型
生化工程
钥匙(锁)
管理科学
数据科学
软件工程
化学
工程类
药品
人工智能
数学
程序设计语言
医学
地理
考古
数学分析
精神科
数据库
生物化学
计算机安全
作者
Yuriy A. Abramov,Geng Sun,Qun Zeng
标识
DOI:10.1021/acs.jcim.1c01580
摘要
Computational chemistry applications have become an integral part of the drug discovery workflow over the past 35 years. However, computational modeling in support of drug development has remained a relatively uncharted territory for a significant part of both academic and industrial communities. This review considers the computational modeling workflows for three key components of drug preclinical and clinical development, namely, process chemistry, analytical research and development, as well as drug product and formulation development. An overview of the computational support for each step of the respective workflows is presented. Additionally, in context of solid form design, special consideration is given to modern physics-based virtual screening methods. This covers rational approaches to polymorph, coformer, counterion, and solvent virtual screening in support of solid form selection and design.
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