Abstract
The intertwining of chemoinformatics with artificial intelligence (AI) has given a tremendous fillip to the field of drug discovery. With the rapid growth of chemical data from high throughput screening and combinatorial synthesis, AI has become an indispensable tool for drug designers to mine chemical information from large compound databases for developing drugs at a much faster rate as never before. The applications of AI have gone beyond bioactivity predictions and have shown promise in addressing diverse problems in drug discovery like de novo molecular design, synthesis prediction and biological image analysis. In this article, we provide an overview of all the algorithms under the umbrella of AI, enlist the tools/frameworks required for implementing these algorithms as well as present a compendium of web servers, databases and open-source platforms implicated in drug discovery, Quantitative Structure-Activity Relationship (QSAR), data mining, solvation free energy and molecular graph mining.
Keywords: Chemoinformatics, Drug discovery, Artificial intelligence, Machine learning, Deep learning, QSAR analysis, Generative models, Data/graph mining.
Current Topics in Medicinal Chemistry
Title:Intelligently Applying Artificial Intelligence in Chemoinformatics
Volume: 18 Issue: 20
Author(s): Sahil Sharma and Deepak Sharma*
Affiliation:
- Department of Biotechnology, Indian Institute of Technology Roorkee, Roorkee 247667,India
Keywords: Chemoinformatics, Drug discovery, Artificial intelligence, Machine learning, Deep learning, QSAR analysis, Generative models, Data/graph mining.
Abstract: The intertwining of chemoinformatics with artificial intelligence (AI) has given a tremendous fillip to the field of drug discovery. With the rapid growth of chemical data from high throughput screening and combinatorial synthesis, AI has become an indispensable tool for drug designers to mine chemical information from large compound databases for developing drugs at a much faster rate as never before. The applications of AI have gone beyond bioactivity predictions and have shown promise in addressing diverse problems in drug discovery like de novo molecular design, synthesis prediction and biological image analysis. In this article, we provide an overview of all the algorithms under the umbrella of AI, enlist the tools/frameworks required for implementing these algorithms as well as present a compendium of web servers, databases and open-source platforms implicated in drug discovery, Quantitative Structure-Activity Relationship (QSAR), data mining, solvation free energy and molecular graph mining.
Export Options
About this article
Cite this article as:
Sharma Sahil and Sharma Deepak*, Intelligently Applying Artificial Intelligence in Chemoinformatics, Current Topics in Medicinal Chemistry 2018; 18 (20) . https://dx.doi.org/10.2174/1568026619666181120150938
DOI https://dx.doi.org/10.2174/1568026619666181120150938 |
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
-
Snake Venom Proteins and Peptides as Novel Antibiotics Against Microbial Infections
Current Proteomics Metathesis Reactions. General Considerations
Current Topics in Medicinal Chemistry A New Catalytic Method for Eco-Friendly Synthesis of Quinoxalines by Zirconium (IV) Oxide Chloride Octahydrate Under Mild Conditions
Letters in Organic Chemistry Adverse Effects of Statins - Mechanisms and Consequences
Current Drug Safety Applications of Zirconium (IV) Compounds in Organic Synthesis
Current Organic Chemistry Computational Studies of Free Radical-Scavenging Properties of Phenolic Compounds
Current Topics in Medicinal Chemistry The TB Structural Genomics Consortium: Providing a Structural Foundation for Drug Discovery
Current Drug Targets - Infectious Disorders Dihydrofolate Reductase as a Target for Chemotherapy in Parasites
Current Pharmaceutical Design Anti-Inflammatory Drugs in Psychiatry
Inflammation & Allergy - Drug Targets (Discontinued) Behcets Syndrome: Literature Review
Current Rheumatology Reviews Nitric Oxide Production and Signaling in Inflammation
Current Drug Targets - Inflammation & Allergy “Metabolic Aspects” In Inflammatory Bowel Diseases
Current Drug Delivery Green and Sustainable Technology: Efficient Strategy for the Synthesis of Biologically Active Pyrimidine Derivatives
Current Organocatalysis In Silico Assessment of Adverse Effects of a Large Set of 6-Fluoroquinolones Obtained from a Study of Tuberculosis Chemotherapy
Current Drug Safety Cytokine and Anti-cytokine Therapies for Inflammatory Bowel Disease
Current Pharmaceutical Design The Gut Microbiota in Inflammatory Bowel Disease
Current Pharmaceutical Design Control of Mycobacterium tuberculosis Infection by Glutathione
Recent Patents on Anti-Infective Drug Discovery Targeted Delivery of Anti-Inflammatory Agents to Tumors
Current Pharmaceutical Design Pharmacological Drug Delivery Strategies for Improved Therapeutic Effects: Recent Advances
Current Pharmaceutical Design Inhibitors of Multisubunit RNA Polymerases as Tools to Study Transcriptional Mechanisms in Prokaryotes and Eukaryotes
Current Chemical Biology