Abstract
Computer-Aided Drug Designing (CADD) has gained a wide popularity among biologists and chemists as a part of interdisciplinary drug discovery approach. It plays a vital role in the discovery, design and analysis of drugs in pharmaceutical industry. It is extensively used to reduce cost, time and speed up the early stage development of biologically new active molecules.
In the current review we presented a brief review of CADD, merits and demerits, DNA, protein and enzyme as targets, types of CADD: Structure Based Drug Designing (SBDD), Ligand Based Drug Designing (LBDD), Pharmacophore based drug designing (PBDD) and Fragment Based Drug Designing (FBDD), theory behind the types of CADD and their applications. The review also focuses on the in-silico pharmokinetic, pharmacodynamic and toxicity filters or predictions that play a major role in identifying the drug like molecules. Currently in pharmaceutical sciences computational tools and software are exhibiting imperative role in the different stages of drug discovery hence the review throws light on various commercial and freeware available for each step of CADD.
Keywords: Drug discovery, Pharmacophore, Receptor-ligand, Molecular dynamics, in-silico, CADD.
Current Topics in Medicinal Chemistry
Title:Recent Updates on Computer-aided Drug Discovery: Time for a Paradigm Shift
Volume: 17 Issue: 30
Author(s): Talambedu Usha, Dhivya Shanmugarajan, Arvind Kumar Goyal, Chinaga Suresh Kumar and Sushil Kumar Middha *
Affiliation:
- DBT-BIF facility, Department of Biotechnology, Science Research Centre, Maharani Lakshmi Ammanni, College for Women, Bengaluru, Karnataka,India
Keywords: Drug discovery, Pharmacophore, Receptor-ligand, Molecular dynamics, in-silico, CADD.
Abstract: Computer-Aided Drug Designing (CADD) has gained a wide popularity among biologists and chemists as a part of interdisciplinary drug discovery approach. It plays a vital role in the discovery, design and analysis of drugs in pharmaceutical industry. It is extensively used to reduce cost, time and speed up the early stage development of biologically new active molecules.
In the current review we presented a brief review of CADD, merits and demerits, DNA, protein and enzyme as targets, types of CADD: Structure Based Drug Designing (SBDD), Ligand Based Drug Designing (LBDD), Pharmacophore based drug designing (PBDD) and Fragment Based Drug Designing (FBDD), theory behind the types of CADD and their applications. The review also focuses on the in-silico pharmokinetic, pharmacodynamic and toxicity filters or predictions that play a major role in identifying the drug like molecules. Currently in pharmaceutical sciences computational tools and software are exhibiting imperative role in the different stages of drug discovery hence the review throws light on various commercial and freeware available for each step of CADD.
Export Options
About this article
Cite this article as:
Usha Talambedu , Shanmugarajan Dhivya, Goyal Kumar Arvind , Kumar Suresh Chinaga and Middha Kumar Sushil *, Recent Updates on Computer-aided Drug Discovery: Time for a Paradigm Shift, Current Topics in Medicinal Chemistry 2017; 17 (30) . https://dx.doi.org/10.2174/1568026618666180101163651
DOI https://dx.doi.org/10.2174/1568026618666180101163651 |
Print ISSN 1568-0266 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4294 |
Call for Papers in Thematic Issues
AlphaFold in Medicinal Chemistry: Opportunities and Challenges
AlphaFold, a groundbreaking AI tool for protein structure prediction, is revolutionizing drug discovery. Its near-atomic accuracy unlocks new avenues for designing targeted drugs and performing efficient virtual screening. However, AlphaFold's static predictions lack the dynamic nature of proteins, crucial for understanding drug action. This is especially true for multi-domain proteins, ...read more
Artificial intelligence for Natural Products Discovery and Development
Our approach involves using computational methods to predict the potential therapeutic benefits of natural products by considering factors such as drug structure, targets, and interactions. We also employ multitarget analysis to understand the role of drug targets in disease pathways. We advocate for the use of artificial intelligence in predicting ...read more
Chemistry Based on Natural Products for Therapeutic Purposes
The development of new pharmaceuticals for a wide range of medical conditions has long relied on the identification of promising natural products (NPs). There are over sixty percent of cancer, infectious illness, and CNS disease medications that include an NP pharmacophore, according to the Food and Drug Administration. Since NP ...read more
Current Trends in Drug Discovery Based on Artificial Intelligence and Computer-Aided Drug Design
Drug development discovery has faced several challenges over the years. In fact, the evolution of classical approaches to modern methods using computational methods, or Computer-Aided Drug Design (CADD), has shown promising and essential results in any drug discovery campaign. Among these methods, molecular docking is one of the most notable ...read more
- Author Guidelines
- Graphical Abstracts
- Fabricating and Stating False Information
- Research Misconduct
- Post Publication Discussions and Corrections
- Publishing Ethics and Rectitude
- Increase Visibility of Your Article
- Archiving Policies
- Peer Review Workflow
- Order Your Article Before Print
- Promote Your Article
- Manuscript Transfer Facility
- Editorial Policies
- Allegations from Whistleblowers
- Announcements
Related Articles
-
How the Parts Organize in the Whole? A Top-Down View of Molecular Descriptors and Properties for QSAR and Drug Design
Mini-Reviews in Medicinal Chemistry Immunoproteasome-Selective Inhibitors: A Promising Strategy to Treat Hematologic Malignancies, Autoimmune and Inflammatory Diseases
Current Medicinal Chemistry Screening and Structure-Activity Relationship of Potential Compounds against Proposed Targets of COVID-19 Infection
Letters in Drug Design & Discovery Indirect-Acting Pan-Antivirals vs. Respiratory Viruses: A Fresh Perspective on Computational Multi-Target Drug Discovery
Current Topics in Medicinal Chemistry The Role of Celecoxib as a Potential Inhibitor in the Treatment of Inflammatory Diseases - A Review
Current Medicinal Chemistry Novel Coronavirus (COVID-19) Outbreak: Hope and Search for Effective Therapeutic Agent
Letters in Drug Design & Discovery Advances in Development of Inhibitors of 17β-Hydroxysteroid Dehydrogenases
Anti-Cancer Agents in Medicinal Chemistry Impact of “Long Covid” on Children: Global and Hong Kong Perspectives
Current Pediatric Reviews Aldose Reductase Enzyme and its Implication to Major Health Problems of the 21st Century
Current Medicinal Chemistry NMR Screening and Hit Validation in Fragment Based Drug Discovery
Current Topics in Medicinal Chemistry Co-morbidity of Covid-19 and Stenotrophomonas maltophilia in a Patient with Hodgkin's Lymphoma History from North of Iran
Infectious Disorders - Drug Targets G Protein Coupled Receptors And Structure-Based Advances
Current Topics in Medicinal Chemistry Chalcone Derivatives: Anti-inflammatory Potential and Molecular Targets Perspectives
Current Topics in Medicinal Chemistry Molecular Mechanisms of Membrane Perturbation by Antimicrobial Peptides and the Use of Biophysical Studies in the Design of Novel Peptide Antibiotics
Combinatorial Chemistry & High Throughput Screening Correlations between Insomnia and Sex, Work Experience, Shift and Body Max Index in Italian Nurses: A Scoping Profile Statement
Endocrine, Metabolic & Immune Disorders - Drug Targets Recent Progress in the Design and Discovery of RXR Modulators Targeting Alternate Binding Sites of the Receptor
Current Topics in Medicinal Chemistry Anti-coronaviral Activity of Plant and Seaweed Secondary Metabolites: A Review
Coronaviruses Subject index to volume 3
Current Molecular Medicine Molecular Recognition of Human Angiotensin-Coverting Enzyme I (hACE I) and Different Inhibitors
Current Topics in Medicinal Chemistry Post COVID-19 Vaccination Acute Disseminated Encephalomyelitis: A Case Report
Current Medical Imaging