Computer Aided Drug Design for Multi-Target Drug Design: SAR /QSAR, Molecular Docking and Pharmacophore Methods

Discovery and development of a new drug is generally known as a very complex process which takes a lot of time and resources. So now a day’s computer aided drug design approaches are used very widely to increase the efficiency of the drug discovery and development course. Various approaches of CADD are evaluated as promising techniques according to their need, in between all these structure-based drug design and ligand-based drug design approaches are known as very efficient and powerful techniques in drug discovery and development. These both methods can be applied with molecular docking to virtual screening for lead identification and optimization. In the recent times computational tools are widely used in pharmaceutical industries and research areas to improve effectiveness and efficacy of drug discovery and development pipeline. In this article we give an overview of computational approaches, which is inventive process of finding novel leads and aid in the process of drug discovery and development research. Keywords: computer aided drug discovery, structure-based drug design, ligand-based drug design, virtual screening and molecular docking

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Molecular Docking for Computer-Aided Drug Design

10.1016/c2019-0-04960-6 ◽

2021 ◽

Keyword(s):

Molecular Docking ◽

Drug Design ◽

Computer Aided Drug Design ◽

Computer Aided

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Computer aided drug design based on 3D-QSAR and molecular docking studies of 5-(1H-indol-5-yl)-1,3,4-thiadiazol-2-amine derivatives as PIM2 inhibitors: a proposal to chemists

In Silico Pharmacology ◽

10.1007/s40203-018-0043-7 ◽

2018 ◽

Vol 6 (1) ◽

Cited By ~ 3

Author(s):

Adnane Aouidate ◽

Adib Ghaleb ◽

Mounir Ghamali ◽

Samir Chtita ◽

Abdellah Ousaa ◽

...

Keyword(s):

Molecular Docking ◽

Drug Design ◽

3D Qsar ◽

Docking Studies ◽

Computer Aided Drug Design ◽

Molecular Docking Studies ◽

Computer Aided

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In Silico Exploration of Aryl Halides Analogues as CheckpointKinase 1 Inhibitors by Using 3D QSAR, Molecular Docking Study,and ADMET Screening

Advanced Pharmaceutical Bulletin ◽

10.15171/apb.2019.011 ◽

2019 ◽

Vol 9 (1) ◽

pp. 84-92 ◽

Cited By ~ 1

Author(s):

Adib Ghaleb ◽

Adnane Aouidate ◽

Mohammed Bouachrine ◽

Tahar Lakhlifi ◽

Abdelouhid Sbai

Keyword(s):

Molecular Docking ◽

Drug Design ◽

In Silico ◽

3D Qsar ◽

Structure Activity Relationship ◽

Aryl Halides ◽

Activity Relationship ◽

Computer Aided Drug Design ◽

Structure Activity ◽

Computer Aided

Purpose: In this review, a set of aryl halides analogs were identified as potent checkpoint kinase1 (Chk1) inhibitors through a series of computer-aided drug design processes, to develop modelswith good predictive ability, highlight the important interactions between the ligand and theChk1 receptor protein and determine properties of the new proposed drugs as Chk1 inhibitorsagents.Methods: Three-dimensional quantitative structure–activity relationship (3D-QSAR) modeling,molecular docking and absorption, distribution, metabolism, excretion and toxicity (ADMET)approaches are used to determine structure activity relationship and confirm the stableconformation on the receptor pocket.Results: The statistical analysis results of comparative -molecular field analysis (CoMFA) andcomparative molecular similarity indices analysis (CoMSIA) models that employed for a trainingset of 24 compounds gives reliable values of Q2 (0.70 and 0.94, respectively) and R2 (0.68 and0.96, respectively).Conclusion: Computer–aided drug design tools used to develop models that possess goodpredictive ability, and to determine the stability of the observed and predicted molecules in thereceptor pocket, also in silico of pharmacokinetic (ADMET) results shows good properties andbioavailability for these new proposed Chk1 inhibitors agents.

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