scholarly journals COMPUTER AIDED DRUG DESIGN: AN OVERVIEW

2018 ◽  
Vol 8 (5) ◽  
pp. 504-509 ◽  
Author(s):  
Surabhi Surabhi ◽  
BK Singh
Keyword(s):  
Molecular Docking ◽  
Drug Discovery ◽  
Virtual Screening ◽  
Drug Design ◽  
Computer Aided Drug Design ◽  
Structure Based Drug Design ◽  
Drug Discovery And Development ◽  
Research Areas ◽  
Computer Aided ◽  
Pharmaceutical Industries

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

scholarly journals COMPUTER AIDED DRUG DESIGN: A MINI-REVIEW

2020 ◽  
Vol 9 (5) ◽  
pp. 2584-2591
Author(s):  
Aateka Y Barrawaz
Keyword(s):  
Drug Discovery ◽  
Drug Design ◽  
Development Process ◽  
De Novo ◽  
Computer Aided Drug Design ◽  
Drug Discovery And Development ◽  
Research Activities ◽  
Complex Process ◽  
Computer Aided ◽  
New Chemical Entities

New drug discovery and development process is considered much complex process which is time consuming and resources accommodating too. So computer aided drug design are being broadly used to enhance the effectiveness of the drug discovery and development process which ultimately saves time and resources. Various approaches to Computer aided drug design are evaluated to shows potential techniques in accordance with their needs. Two approaches are considered to designing of drug first one is structure-based and second one is Ligand based drug designs. In this review, we are discussing about highly effective and powerful techniques for drug discovery and development as well as various methods of Computer aided drug design like molecular docking at virtual screening for lead identification, QSAR, molecular homology, de-novo design, molecular modeling and optimization. It also elaborate about different software used in Computer aided drug design, different application of Computer aided drug design etc. Major objectives of Computer aided drug design are to commence collaborative foundation of research activities and to discover new chemical entities for novel therapeutics drugs

scholarly journals An Updated Review of Computer-Aided Drug Design and Its Application to COVID-19

2021 ◽  
Vol 2021 ◽  
pp. 1-18
Author(s):  
Arun Bahadur Gurung ◽  
Mohammad Ajmal Ali ◽  
Joongku Lee ◽  
Mohammad Abul Farah ◽  
Khalid Mashay Al-Anazi
Keyword(s):  
Drug Discovery ◽  
Drug Design ◽  
Drug Targets ◽  
Pharmacophore Modeling ◽  
Review Article ◽  
Drug Candidate ◽  
Computational Techniques ◽  
Computer Aided Drug Design ◽  
Structure Based Drug Design ◽  
Computer Aided

The recent outbreak of the deadly coronavirus disease 19 (COVID-19) pandemic poses serious health concerns around the world. The lack of approved drugs or vaccines continues to be a challenge and further necessitates the discovery of new therapeutic molecules. Computer-aided drug design has helped to expedite the drug discovery and development process by minimizing the cost and time. In this review article, we highlight two important categories of computer-aided drug design (CADD), viz., the ligand-based as well as structured-based drug discovery. Various molecular modeling techniques involved in structure-based drug design are molecular docking and molecular dynamic simulation, whereas ligand-based drug design includes pharmacophore modeling, quantitative structure-activity relationship (QSARs), and artificial intelligence (AI). We have briefly discussed the significance of computer-aided drug design in the context of COVID-19 and how the researchers continue to rely on these computational techniques in the rapid identification of promising drug candidate molecules against various drug targets implicated in the pathogenesis of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The structural elucidation of pharmacological drug targets and the discovery of preclinical drug candidate molecules have accelerated both structure-based as well as ligand-based drug design. This review article will help the clinicians and researchers to exploit the immense potential of computer-aided drug design in designing and identification of drug molecules and thereby helping in the management of fatal disease.

scholarly journals VIRTUAL SCREENING STATEGIES IN DRUG DISCOVERY – A BRIEF OVERVIEW

2021 ◽  
Vol 59 (4) ◽  
pp. 415
Author(s):  
Quan Minh PHAM ◽  
Long Quoc PHAM
Keyword(s):  
Drug Discovery ◽  
Virtual Screening ◽  
Development Process ◽  
Biological Activities ◽  
Computer Aided Drug Design ◽  
Computational Approaches ◽  
Drug Discovery And Development ◽  
Drug Lead ◽  
Lead Identification ◽  
Computer Aided

Computer-aided drug design has now become a compulsory tool in the drug discovery and development process which uses computational approaches to discover potential compounds with expected biological activities. Firstly, this review provides a comprehensive introduction of the virtual screening technique, knowledge and advances in both SBVS and LBVS strategies also presented. Secondly, recent database of compounds provided worldwide and drug-like parameters which are helpful in supporting the VS process will be discussed. These information will provides a good platform to estimate the advance of applying these techniques in the new drug-lead identification and optimization.

scholarly journals Current computer-aided drug design methodologies in discovery of novel drug candidates for neuropsychiatric and inflammatory diseases

2021 ◽  
Vol 71 (4) ◽  
pp. 225-256
Author(s):  
Milica Radan ◽  
Jelena Bošković ◽  
Vladimir Dobričić ◽  
Olivera Čudina ◽  
Katarina Nikolić
Keyword(s):  
Drug Discovery ◽  
Side Effects ◽  
Drug Design ◽  
Inflammatory Diseases ◽  
Rational Drug Design ◽  
Computer Aided Drug Design ◽  
Drug Discovery And Development ◽  
Rational Drug ◽  
Computer Aided ◽  
Anti Inflammatory

Drug discovery and development is a very challenging, expensive and time-consuming process. Impressive technological advances in computer sciences and molecular biology have made it possible to use computer-aided drug design (CADD) methods in various stages of the drug discovery and development pipeline. Nowadays, CADD presents an efficacious and indispensable tool, widely used in medicinal chemistry, to lead rational drug design and synthesis of novel compounds. In this article, an overview of commonly used CADD approaches from hit identification to lead optimization was presented. Moreover, different aspects of design of multitarget ligands for neuropsychiatric and anti-inflammatory diseases were summarized. Apparently, designing multi-target directed ligands for treatment of various complex diseases may offer better efficacy, and fewer side effects. Antipsychotics that act through aminergic G protein-coupled receptors (GPCRs), especially Dopamine D2 and serotonin 5-HT2A receptors, are the best option for treatment of various symptoms associated with neuropsychiatric disorders. Furthermore, multi-target directed cyclooxygenase-2 (COX-2) and 5-lipoxygenase (5-LOX) inhibitors are also a successful approach to aid the discovery of new anti-inflammatory drugs with fewer side effects. Overall, employing CADD approaches in the process of rational drug design provides a great opportunity for future development, allowing rapid identification of compounds with the optimal polypharmacological profile.

scholarly journals Virtual Screening, Molecular Docking and QSAR Studies in Drug Discovery and Development Programme

2020 ◽  
Vol 10 (4) ◽  
pp. 225-233 ◽  
Author(s):  
Mithun Rudrapal ◽  
Dipak Chetia
Keyword(s):  
Molecular Docking ◽  
Drug Discovery ◽  
Virtual Screening ◽  
Drug Design ◽  
High Throughput Screening ◽  
Structural Features ◽  
Development Programme ◽  
Drug Discovery And Development ◽  
Drug Discovery Program ◽  
Discovery Program

Structure-based drug design (SBDD) and ligand-based drug design (LBDD) are the two basic approaches of computer-aided drug design (CADD) used in modern drug discovery and development programme. Virtual screening (or in silico screening) has been used in drug discovery program as a complementary tool to high throughput screening (HTS) to identify bioactive compounds. It is a preliminary tool of CADD that has gained considerable interest in the pharmaceutical research as a productive and cost-effective technology in search for novel molecules of medicinal interest. Docking is also used for virtual screening of new ligands on the basis of biological structures for identification of hits and generation of leads or optimization (potency/ property) of leads in drug discovery program. Hence, docking is approach of SBDD which plays an important role in rational designing of new drug molecules. Quantitative structure-activity relationship (QSAR) is an important chemometric tool in computational drug design. It is a common practice of LBDD. The study of QSAR gives information related to structural features and/or physicochemical properties of structurally similar molecules to their biological activity. In this paper, a comprehensive review on several computational tools of SBDD and LBDD such as virtual screening, molecular docking and QSAR methods of and their applications in the drug discovery and development programme have been summarized. Keywords: Virtual screening, Molecular docking, QSAR, Drug discovery, Lead molecule

Protein-Ligand Docking Methodologies and Its Application in Drug Discovery

2016 ◽  
pp. 196-219
Author(s):  
Sanchaita Rajkhowa ◽  
Ramesh C. Deka
Keyword(s):  
Molecular Docking ◽  
Drug Discovery ◽  
Drug Design ◽  
High Throughput Screening ◽  
Docking Studies ◽  
Stable Complex ◽  
Scoring Functions ◽  
Binding Modes ◽  
Structure Based Drug Design ◽  
Modern Drug

Molecular docking is a key tool in structural biology and computer-assisted drug design. Molecular docking is a method which predicts the preferred orientation of a ligand when bound in an active site to form a stable complex. It is the most common method used as a structure-based drug design. Here, the authors intend to discuss the various types of docking methods and their development and applications in modern drug discovery. The important basic theories such as sampling algorithm and scoring functions have been discussed briefly. The performances of the different available docking software have also been discussed. This chapter also includes some application examples of docking studies in modern drug discovery such as targeted drug delivery using carbon nanotubes, docking of nucleic acids to find the binding modes and a comparative study between high-throughput screening and structure-based virtual screening.

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