Recent Advances in the Prediction of Pharmacokinetics Properties in Drug Design Studies: A Review

被引：92

作者：

Pantaleao, Simone Q. ^{[1
]}

Fernandes, Philipe O. ^{[2
]}

Goncalves, Jose Eduardo ^{[2
]}

Maltarollo, Vinicius G. ^{[2
]}

Honorio, Kathia Maria ^{[1
,3
]}

机构：

[1] Inst Univ Fed ABC, Ctr Ciencias Nat & Humanas, BR-09210580 Santo Andre, SP, Brazil

[2] Univ Fed Minas Gerais, Dept Prod Farmaceut, BR-31270901 Pampulha, MG, Brazil

[3] Univ Sao Paulo, Escola Artes Ciencias & Humanidades, BR-03828000 Sao Paulo, SP, Brazil

来源：

CHEMMEDCHEM | 2022年 / 17卷 / 01期

基金：

巴西圣保罗研究基金会;

关键词：

ADME; pharmacokinetics; computational chemistry; in silico; drug design; IN-SILICO PREDICTION; LIQUID-CHROMATOGRAPHY; ORAL BIOAVAILABILITY; NEURAL NETWORKS; WEB SERVER; FREE TOOL; ADME-TOX; DISCOVERY; METABOLISM; ABSORPTION;

D O I：

10.1002/cmdc.202100542

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

This review presents the main aspects related to pharmacokinetic properties, which are essential for the efficacy and safety of drugs. This topic is very important because the analysis of pharmacokinetic aspects in the initial design stages of drug candidates can increase the chances of success for the entire process. In this scenario, experimental and in silico techniques have been widely used. Due to the difficulties encountered with the use of some experimental tests to determine pharmacokinetic properties, several in silico tools have been developed and have shown promising results. Therefore, in this review, we address the main free tools/servers that have been used in this area, as well as some cases of application. Finally, we present some studies that employ a multidisciplinary approach with synergy between in silico, in vitro, and in vivo techniques to assess ADME properties of bioactive substances, achieving successful results in drug discovery and design.

引用

页数：13

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