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
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
Drug Discovery in the Age of Artificial Intelligence
In the age of artificial intelligence (AI), we have witnessed a significant boom in AI techniques for drug discovery. AI techniques are increasingly integrated and accelerating the drug discovery process. These developments have not only attracted the attention of academia and industry but also raised important questions regarding the selection ...read more
From Biodiversity to Chemical Diversity: Focus of Flavonoids
Flavonoids are the largest group of polyphenols, plant secondary metabolites arising from the essential aromatic amino acid phenylalanine (or more rarely from tyrosine) via the phenylpropanoid pathway. The flavan nucleus is the basic 15-carbon skeleton of flavonoids (C6-C3-C6), which consists of two phenyl rings (A and B) and a heterocyclic ...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
-
Understanding of and Possible Strategies to Avian Influenza Outbreak
Current Pharmaceutical Biotechnology MTDL Design Strategy in the Context of Alzheimers Disease: From Lipocrine to Memoquin and Beyond
Current Pharmaceutical Design Polyphenolic Natural Products Active <i>In Silico </i> Against SARS-CoV-2 Spike Receptor Binding Domains and Non-structural Proteins - A Review
Combinatorial Chemistry & High Throughput Screening Donepezil Derivatives Targeting Amyloid-β Cascade in Alzheimer's Disease
Current Alzheimer Research Converting Peptides into Drug Leads by Lipidation
Current Medicinal Chemistry Role of Topological, Electronic, Geometrical, Constitutional and Quantum Chemical Based Descriptors in QSAR: mPGES-1 as a Case Study
Current Topics in Medicinal Chemistry Review of Somnambulism in Children
Current Pediatric Reviews Drug Therapy in Schizophrenia
Current Pharmaceutical Design New Non-Nucleocide NS5B Protein Inhibitors for the Treatment of Chronic Hepatitis C Infection
Current Topics in Medicinal Chemistry Structural Exploration of Synthetic Chromones as Selective MAO-B Inhibitors: A Mini Review
Combinatorial Chemistry & High Throughput Screening Human Milk has Anti-Oxidant Properties to Protect Premature Infants
Current Pediatric Reviews Medications Acting on the GABA System in the Treatment of Alcoholic Patients
Current Pharmaceutical Design Other Activities
Current Bioactive Compounds Drug Repurposing for Cancer Therapy in the Era of Precision Medicine
Current Molecular Pharmacology A Review on Anti-urease Potential of Coumarins
Current Drug Targets How Does the Covıd-19 Pandemıc Affect the Target 90-90-90?
Current HIV Research Pulmonary Hypertension in the Critically Ill
Current Hypertension Reviews Histamine H3 Receptor Function and Ligands: Recent Developments
Mini-Reviews in Medicinal Chemistry Inhibitors of Cyclin Dependent Kinases: Useful Targets for Cancer Treatment
Current Cancer Drug Targets Smart Biodecorated Hybrid Nanoparticles
Current Bionanotechnology (Discontinued)