Computer-Based Technologies for Virtual Screening and Analysis of Chemical Compounds Promising for Anti-HIV-1 Drug Design

被引：0

作者：

Andrianov, A. M. ^{[1
]}

Kashyn, I. A. ^{[1
,2
]}

Tuzikov, A. V. ^{[2
]}

机构：

[1] Inst Bioorgan Chem NASB, 5-2 Acad Kuprevich St, Minsk 220141, BELARUS

[2] United Inst Informat Problems NASB, 6 Surganov St, Minsk 220012, BELARUS

来源：

PATTERN RECOGNITION AND INFORMATION PROCESSING | 2017年 / 673卷

关键词：

Virtual screening; Molecular docking; Molecular dynamics; Binding free energy calculations; HIV-1 entry inhibitors; Broadly neutralizing antibodies; NEUTRALIZING ANTIBODIES; POTENT NEUTRALIZATION; HIV-1; DISCOVERY; BROAD; INHIBITORS; GP120;

D O I：

10.1007/978-3-319-54220-1_2

中图分类号：

TP18 [人工智能理论];

学科分类号：

081104 ; 0812 ; 0835 ; 1405 ;

摘要：

Computer-based technologies for in silico drug development comprising virtual screening, high-throughput docking, molecular dynamics simulations, and binding free energy calculations are presented. The efficiency of these technologies is demonstrated by the identification of novel potential anti-HIV-1 agents able to mimic pharmacophoric properties of potent and broad neutralizing antibodies 10e8, VRC01, and 3074 that target three different functionally conserved regions of the viral envelope proteins.

引用

页码：14 / 23

页数：10

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