Molecular Docking in Drug Discovery

被引：25

作者：

Bhagat, Rani T. ^{[1
]}

Butle, Santosh R. ^{[2
]}

Khobragade, Deepak S. ^{[1
]}

Wankhede, Sagar B. ^{[1
]}

Prasad, Chandani C. ^{[1
]}

Mahure, Divyani S. ^{[1
]}

Armarkar, Ashwini, V ^{[1
]}

机构：

[1] Datta Meghe Inst Med Sci Deemed Be Univ, Datta Meghe Coll Pharm, Sawangi 442107, Wardha, India

[2] Swami Ramanand Teerth Marathwada Univ, Sch Pharm, Nanded 431606, India

来源：

JOURNAL OF PHARMACEUTICAL RESEARCH INTERNATIONAL | 2021年 / 33卷 / 30B期

关键词：

Molecular docking; binding; receptor; rigid; flexible; PROTEIN-LIGAND INTERACTIONS; DE-NOVO DESIGN; FREE-ENERGY CALCULATIONS; SCORING FUNCTION; AUTOMATED DOCKING; FLEXIBLE LIGANDS; BINDING-AFFINITY; CONFORMATIONAL-CHANGES; GENETIC ALGORITHM; NUCLEIC-ACIDS;

D O I：

10.9734/JPRI/2021/v33i30B31639

中图分类号：

R9 [药学];

学科分类号：

1007 ;

摘要：

In last few years the Computer Aided Drug Design and Discovery is many success rates. In academics and many pharmaceutical industries for drug lead discovery they adopt the Computational Drug Design. The modern era of drug discovery and development structural information play an important role. For visualization of 3D-structure of molecule different docking program are developed. The docking score is analysed by using computer-based drug design software. It is structure based virtual screening method for the orientation, conformation, position into a structure of target molecule. Ligand and Protein docking is new concept. Molecular docking method complication is optimization of lead molecule, biological pathway evaluation and de Novo drug design.

引用

页码：46 / 58

页数：13

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