Abstract
Pattern recognition, machine learning and artificial intelligence approaches play an increasingly important role in rational drug design, screening and identification of candidate molecules and studies on quantitative structure-activity relationships (QSAR). In this review, we present an overview of basic concepts and methodology in the fields of machine learning and artificial intelligence (AI). An emphasis is put on methods that enable an intuitive interpretation of the results and facilitate gaining an insight into the structure of the problem at hand. We also discuss representative applications of AI methods to docking, screening and QSAR studies. The growing trend to integrate computational and experimental efforts in that regard and some future developments are discussed. In addition, we comment on a broader role of machine learning and artificial intelligence approaches in biomedical research.
Keywords: qsar, rational drug design, docking, artificial intelligence, machine learning, pattern recognition, neural networks, support vector regression
Current Pharmaceutical Design
Title: Artificial Intelligence Approaches for Rational Drug Design and Discovery
Volume: 13 Issue: 14
Author(s): Wlodzislaw Duch, Karthikeyan Swaminathan and Jaroslaw Meller
Affiliation:
Keywords: qsar, rational drug design, docking, artificial intelligence, machine learning, pattern recognition, neural networks, support vector regression
Abstract: Pattern recognition, machine learning and artificial intelligence approaches play an increasingly important role in rational drug design, screening and identification of candidate molecules and studies on quantitative structure-activity relationships (QSAR). In this review, we present an overview of basic concepts and methodology in the fields of machine learning and artificial intelligence (AI). An emphasis is put on methods that enable an intuitive interpretation of the results and facilitate gaining an insight into the structure of the problem at hand. We also discuss representative applications of AI methods to docking, screening and QSAR studies. The growing trend to integrate computational and experimental efforts in that regard and some future developments are discussed. In addition, we comment on a broader role of machine learning and artificial intelligence approaches in biomedical research.
Export Options
About this article
Cite this article as:
Duch Wlodzislaw, Swaminathan Karthikeyan and Meller Jaroslaw, Artificial Intelligence Approaches for Rational Drug Design and Discovery, Current Pharmaceutical Design 2007; 13 (14) . https://dx.doi.org/10.2174/138161207780765954
DOI https://dx.doi.org/10.2174/138161207780765954 |
Print ISSN 1381-6128 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4286 |
Call for Papers in Thematic Issues
"Tuberculosis Prevention, Diagnosis and Drug Discovery"
The Nobel Prize-winning discoveries of Mycobacterium tuberculosis and streptomycin have enabled an appropriate diagnosis and an effective treatment of tuberculosis (TB). Since then, many newer diagnosis methods and drugs have been saving millions of lives. Despite advances in the past, TB is still a leading cause of infectious disease mortality ...read more
Current Pharmaceutical challenges in the treatment and diagnosis of neurological dysfunctions
Neurological dysfunctions (MND, ALS, MS, PD, AD, HD, ALS, Autism, OCD etc..) present significant challenges in both diagnosis and treatment, often necessitating innovative approaches and therapeutic interventions. This thematic issue aims to explore the current pharmaceutical landscape surrounding neurological disorders, shedding light on the challenges faced by researchers, clinicians, and ...read more
Emerging and re-emerging diseases
Faced with a possible endemic situation of COVID-19, the world has experienced two important phenomena, the emergence of new infectious diseases and/or the resurgence of previously eradicated infectious diseases. Furthermore, the geographic distribution of such diseases has also undergone changes. This context, in turn, may have a strong relationship with ...read more
Melanoma and Non-Melanoma Skin Cancer Treatment: Standard of Care and Recent Advances
In this thematic issue, we aim to provide a standard of care of the diagnosis and treatment of melanoma and non-melanoma skin cancer. The editor will invite authors from different countries who will write review articles of melanoma and non-melanoma skin cancers. The Diagnosis, Staging, Surgical Treatment, Non-Surgical Treatment all ...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
-
Anti-Cancer Activity of 2,4-Disubstituted Thiophene Derivatives: Dual Inhibitors of Lipoxygenase and Cyclooxygenase
Medicinal Chemistry Acute Ischemic Cerebrovascular Events on Antiplatelet Therapy: What is the Optimal Prevention Strategy?
Current Pharmaceutical Design The Role of Heat Shock Protein (HSP) in Atherosclerosis: Pathophysiology and Clinical Opportunities
Current Medicinal Chemistry Why is the Incidence of Type 1 Diabetes Increasing?
Current Diabetes Reviews The Immunoproteasome as a Therapeutic Target for Hematological Malignancies
Current Cancer Drug Targets Lyn Regulates Cytotoxicity in Respiratory Epithelial Cells Challenged by Cigarette Smoke Extracts
Current Molecular Medicine Systemic Vasculitis: An Epidemiological Perspective
Current Immunology Reviews (Discontinued) Neopterin as a Marker for Immune System Activation
Current Drug Metabolism Impact of Oral 1,25-Dihydroxy Vitamin D (Calcitriol) Replacement Therapy on Coronary Artery Risk Factors in Type 2 Diabetic Patients
Endocrine, Metabolic & Immune Disorders - Drug Targets Scorpion Toxin Polyptides as Therapeutic Agents: An Overview
Protein & Peptide Letters Biologic Therapy in Psoriasis: Safety Profile
Current Drug Safety Pharmacological Drug Delivery Strategies for Improved Therapeutic Effects: Recent Advances
Current Pharmaceutical Design Adalimumab
Anti-Inflammatory & Anti-Allergy Agents in Medicinal Chemistry Opportunities and Challenges for Host-Directed Therapies in Tuberculosis
Current Pharmaceutical Design Circulating MicroRNAs as Biomarkers for Inflammatory Diseases
MicroRNA Covid-19: An Update on Clinical Features, Diagnosis, and Treatment Strategies
Coronaviruses Current Understanding of Dietary Polyphenols and their Role in Health and Disease
Current Nutrition & Food Science Progress of Biological Agents on Psoriatic Arthritis
Current Pharmaceutical Biotechnology Fighting Diabetes: Lessons from Xenotransplantation and Nanomedicine
Current Pharmaceutical Design 3D Cell and Scaffold Patterning Strategies in Tissue Engineering
Recent Patents on Biomedical Engineering (Discontinued)