首页 | 本学科首页   官方微博 | 高级检索  
     


Virtual Combinatorial Chemistry and Pharmacological Screening: A Short Guide to Drug Design
Authors:Beatriz Suay-García  Jose I Bueso-Bordils  Antonio Falc  Gerardo M Antn-Fos  Pedro A Alemn-Lpez
Affiliation:1.ESI International @ UCHCEU, Departamento de Matemáticas, Física y Ciencias Tecnológicas, Universidad Cardenal Herrera—CEU, CEU Universities San Bartolomé 55, Alfara del Patriarca, 46115 Valencia, Spain;2.Departamento de Farmacia, Universidad Cardenal Herrera—CEU, CEU Universities, C/Ramón y Cajal s/n, Alfara del Patriarca, 46115 Valencia, Spain; (G.M.A.-F.); (P.A.A.-L.); (J.I.B.-B.)
Abstract:Traditionally, drug development involved the individual synthesis and biological evaluation of hundreds to thousands of compounds with the intention of highlighting their biological activity, selectivity, and bioavailability, as well as their low toxicity. On average, this process of new drug development involved, in addition to high economic costs, a period of several years before hopefully finding a drug with suitable characteristics to drive its commercialization. Therefore, the chemical synthesis of new compounds became the limiting step in the process of searching for or optimizing leads for new drug development. This need for large chemical libraries led to the birth of high-throughput synthesis methods and combinatorial chemistry. Virtual combinatorial chemistry is based on the same principle as real chemistry—many different compounds can be generated from a few building blocks at once. The difference lies in its speed, as millions of compounds can be produced in a few seconds. On the other hand, many virtual screening methods, such as QSAR (Quantitative Sturcture-Activity Relationship), pharmacophore models, and molecular docking, have been developed to study these libraries. These models allow for the selection of molecules to be synthesized and tested with a high probability of success. The virtual combinatorial chemistry–virtual screening tandem has become a fundamental tool in the process of searching for and developing a drug, as it allows the process to be accelerated with extraordinary economic savings.
Keywords:virtual combinatorial chemistry  virtual screening  QSAR  drug development
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号