Abstract
Drug design is a complex pharmaceutical science with a long history. Many achievements have been made in the field of drug design since the end of 19th century, when Emil Fisher suggested that the drug–receptor interaction resembles the key and lock interplay. Gradually, drug design has been transformed into a coherent and well-organized science with a solid theoretical background and practical applications. Now, drug design is the most advanced approach for drug discovery. It utilizes the innovations in science and technology and includes them in its wide-ranging arsenal of methods and tools in order to achieve the main goal: discovery of effective, specific, non-toxic, safe and well-tolerated drugs. Drug design is one of the most intensively developing modern sciences and its progress is accelerated by the implication of artificial intelligence. The present review aims to capture some of the most important milestones in the development of drug design, to outline some of the most used current methods and to sketch the future perspective according to the author’s point of view. Without pretending to cover fully the wide range of drug design topics, the review introduces the reader to the content of Molecules’ Special Issue “Drug Design—Science and Practice”.
Highlights
A drug is a foreign molecule that affects biological processes and is used to prevent, diagnose or treat a disease [1]
In order to exert their effects, drugs interact with specific targets in the human body
As a result of these interactions, two types of effects are produced: effects of the drug on the human body, and effects of the human body on the drug. These effects are considered by Pharmacodynamics and Pharmacokinetics, respectively
Summary
A drug is a foreign molecule that affects biological processes and is used to prevent, diagnose or treat a disease [1]. The preclinical studies are focused on clarifying the mode of action of the drug candidate, its pharmacokinetics in animals such as bioavailability, toxic metabolites, if any, routes of excretion, efficacy on optimization of the lead molecule delivers the drug candidate. The preclinical studies are focused on clarifying the mode of action of the drug candidate, its pharmacokinetics in animals such as bioavailability, toxic metabolites, if any, routes of excretion, efficacy 2 of 9 on animals, drug formulation and stability tests of this formulation. During the last 20 years many in silico tools and models have been developed to assess the physicochemical and ADME properties of drug candidates during the experimental stage and the attrition rate due to decreases in pharmacokinetics from 39% in the past [13] to the current negligible 1% [11]. Even nowadays drugs are non-affordable products for most people on this planet
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