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
收藏
页码：14 / 23
页数：10
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