Abstract
Despite the tremendous progress in the field of drug designing, discovering a new drug molecule is still a challenging task. Drug discovery and development is a costly, time consuming and complex process that requires millions of dollar and 10-15 years to bring new drug molecules in the market. This huge investment and long-term process are attributed to high failure rate, complexity of the problem and strict regulatory rules, in addition to other factors. Given the availability of ‘big’ data with ever improving computing power, it is now possible to model systems which is expected to provide time and cost effectiveness to drug discovery process. Computer Aided Drug Designing (CADD) has emerged as a fast alternative method to bring down the cost involved in discovering a new drug. In past, numerous computer programs have been developed across the globe to assist the researchers working in the field of drug discovery. Broadly, these programs can be classified in three categories, freeware, shareware and commercial software. In this review, we have described freeware or open-source software that are commonly used for designing therapeutic molecules. Major emphasis will be on software and web services in the field of chemo- or pharmaco-informatics that includes in silico tools used for computing molecular descriptors, inhibitors designing against drug targets, building QSAR models, and ADMET properties.
Keywords: Open source drug discovery, QSAR models, software, machine learning techniques, chemoinformatics, pharmacoinformatics.
Current Topics in Medicinal Chemistry
Title:Open Source Software and Web Services for Designing Therapeutic Molecules
Volume: 13 Issue: 10
Author(s): Deepak Singla, Sandeep Kumar Dhanda, Jagat Singh Chauhan, Anshu Bhardwaj, Samir K. Brahmachari, Open Source Drug Discovery Consortium and Gajendra P.S. Raghava
Affiliation:
Keywords: Open source drug discovery, QSAR models, software, machine learning techniques, chemoinformatics, pharmacoinformatics.
Abstract: Despite the tremendous progress in the field of drug designing, discovering a new drug molecule is still a challenging task. Drug discovery and development is a costly, time consuming and complex process that requires millions of dollar and 10-15 years to bring new drug molecules in the market. This huge investment and long-term process are attributed to high failure rate, complexity of the problem and strict regulatory rules, in addition to other factors. Given the availability of ‘big’ data with ever improving computing power, it is now possible to model systems which is expected to provide time and cost effectiveness to drug discovery process. Computer Aided Drug Designing (CADD) has emerged as a fast alternative method to bring down the cost involved in discovering a new drug. In past, numerous computer programs have been developed across the globe to assist the researchers working in the field of drug discovery. Broadly, these programs can be classified in three categories, freeware, shareware and commercial software. In this review, we have described freeware or open-source software that are commonly used for designing therapeutic molecules. Major emphasis will be on software and web services in the field of chemo- or pharmaco-informatics that includes in silico tools used for computing molecular descriptors, inhibitors designing against drug targets, building QSAR models, and ADMET properties.
Export Options
About this article
Cite this article as:
Singla Deepak, Dhanda Sandeep Kumar, Chauhan Jagat Singh, Bhardwaj Anshu, Brahmachari Samir K., Consortium Open Source Drug Discovery and Raghava Gajendra P.S., Open Source Software and Web Services for Designing Therapeutic Molecules, Current Topics in Medicinal Chemistry 2013; 13 (10) . https://dx.doi.org/10.2174/1568026611313100005
DOI https://dx.doi.org/10.2174/1568026611313100005 |
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
-
Application of Nanotechnology in the Treatment and Diagnosis of Gastrointestinal Cancers: Review of Recent Patents
Recent Patents on Anti-Cancer Drug Discovery MicroRNAs for Diagnosis and Treatment of Colorectal Cancer
Endocrine, Metabolic & Immune Disorders - Drug Targets Circulating Tumor DNA as a Biomarker for Outcomes Prediction in Colorectal Cancer Patients
Current Drug Targets A Novel Method for Microsatellite Instability Detection by Liquid Biopsy Based on Next-generation Sequencing
Current Bioinformatics Covalently and Ionically Crosslinked Chitosan Nanogels for Drug Delivery
Current Pharmaceutical Design Studies on Synthesis of Novel Triazolalkyl Tagged Trifluoromethyl Substituted Pyrimidine Derivatives and their Evaluation for Cytotoxic Activity
Letters in Drug Design & Discovery Vitamins B1, B2, B3 and B9 – Occurrence, Biosynthesis Pathways and Functions in Human Nutrition
Mini-Reviews in Medicinal Chemistry Mechanisms of Drug Resistance in Cancer Chemotherapy: Coordinated Role and Regulation of Efflux Transporters and Metabolizing Enzymes
Current Pharmaceutical Design Toxicities of Receptor Tyrosine Kinase Inhibitors in Cancer Pharmacotherapy: Management with Clinical Pharmacology
Current Drug Metabolism Targeting MDM4 as a Novel Therapeutic Approach for Hematologic Malignancies
Current Cancer Drug Targets Pleural Involvement Due to Metastatic Melanoma: A Rare Complication and Literature Review
Current Respiratory Medicine Reviews Approaches Targeting KV10.1 Open a Novel Window for Cancer Diagnosis and Therapy
Current Medicinal Chemistry Cheap, Suitable, Predictable and Manageable Nanoparticles for Drug Delivery: Quantum Dots
Current Drug Delivery The Promise of Antimicrobial Peptides for Treatment of Human Schistosomiasis
Current Drug Targets Collagenolytic Enzymes and their Applications in Biomedicine
Current Medicinal Chemistry The Linkage Between Inflammation and Immune Tolerance: Interfering with Inflammation in Cancer
Current Cancer Drug Targets Psychoimmunological Analysis of Cancer Patients: Correlation with the Prognosis
Current Aging Science Structure, Function, and Pathogenesis of SHP2 in Developmental Disorders and Tumorigenesis
Current Cancer Drug Targets The Role of Bevacizumab in Advanced Epithelial Ovarian Cancer
Current Pharmaceutical Design Is Helicobacter pylori Always a "Bad Guy"?
Current Pharmaceutical Design