Abstract
The concept of Biological Activity Spectrum served as a basis for developing PASS (Prediction of Activity Spectra for Substances) software product. PASS predicts simultaneously more than 780 pharmacological effects and biochemical mechanisms based on the structural formula of a substance. It may be used for finding new targets (mechanisms) for known pharmaceuticals and for searching new biologically active substances. PASS prediction ability was evaluated by activity spectra prediction for 63 substances that are presented in the Molecule of the Month section of Prous Science (http: / / www.prous.com), belong to different chemical classes and reveal various types of biological activity. Mean accuracy of prediction turned out to be about 90%, therefore, it is reasonable to use PASS for finding and optimizing new lead compounds. A web-site with a new internet version of PASS is introduced into practice in December 2001 (http: / / www.ibmh.msk.su / PASS). On the site, one can find a detailed description of the PASS approach as well as some examples of its applications, and estimate the quality of prediction by submitting structures of substances with known activities.
Keywords: biological activity spectrum, pass, prediction of activity spectrum, drug-like structures
Current Medicinal Chemistry
Title: Prediction of Biological Activity Spectra for Substances: Evaluation on the Diverse Sets of Drug-Like Structures
Volume: 10 Issue: 3
Author(s): A. V. Stepanchikova, A. A. Lagunin, D. A. Filimonov and V. V. Poroikov
Affiliation:
Keywords: biological activity spectrum, pass, prediction of activity spectrum, drug-like structures
Abstract: The concept of Biological Activity Spectrum served as a basis for developing PASS (Prediction of Activity Spectra for Substances) software product. PASS predicts simultaneously more than 780 pharmacological effects and biochemical mechanisms based on the structural formula of a substance. It may be used for finding new targets (mechanisms) for known pharmaceuticals and for searching new biologically active substances. PASS prediction ability was evaluated by activity spectra prediction for 63 substances that are presented in the Molecule of the Month section of Prous Science (http: / / www.prous.com), belong to different chemical classes and reveal various types of biological activity. Mean accuracy of prediction turned out to be about 90%, therefore, it is reasonable to use PASS for finding and optimizing new lead compounds. A web-site with a new internet version of PASS is introduced into practice in December 2001 (http: / / www.ibmh.msk.su / PASS). On the site, one can find a detailed description of the PASS approach as well as some examples of its applications, and estimate the quality of prediction by submitting structures of substances with known activities.
Export Options
About this article
Cite this article as:
Stepanchikova V. A., Lagunin A. A., Filimonov A. D. and Poroikov V. V., Prediction of Biological Activity Spectra for Substances: Evaluation on the Diverse Sets of Drug-Like Structures, Current Medicinal Chemistry 2003; 10 (3) . https://dx.doi.org/10.2174/0929867033368510
DOI https://dx.doi.org/10.2174/0929867033368510 |
Print ISSN 0929-8673 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-533X |
Call for Papers in Thematic Issues
Advances in Medicinal Chemistry: From Cancer to Chronic Diseases.
The broad spectrum of the issue will provide a comprehensive overview of emerging trends, novel therapeutic interventions, and translational insights that impact modern medicine. The primary focus will be diseases of global concern, including cancer, chronic pain, metabolic disorders, and autoimmune conditions, providing a broad overview of the advancements in ...read more
Approaches to the treatment of chronic inflammation
Chronic inflammation is a hallmark of numerous diseases, significantly impacting global health. Although chronic inflammation is a hot topic, not much has been written about approaches to its treatment. This thematic issue aims to showcase the latest advancements in chronic inflammation treatment and foster discussion on future directions in this ...read more
Cellular and Molecular Mechanisms of Non-Infectious Inflammatory Diseases: Focus on Clinical Implications
The Special Issue covers the results of the studies on cellular and molecular mechanisms of non-infectious inflammatory diseases, in particular, autoimmune rheumatic diseases, atherosclerotic cardiovascular disease and other age-related disorders such as type II diabetes, cancer, neurodegenerative disorders, etc. Review and research articles as well as methodology papers that summarize ...read more
Chalcogen-modified nucleic acid analogues
Chalcogen-modified nucleosides, nucleotides and oligonucleotides have been of great interest to scientific research for many years. The replacement of oxygen in the nucleobase, sugar or phosphate backbone by chalcogen atoms (sulfur, selenium, tellurium) gives these biomolecules unique properties resulting from their altered physical and chemical properties. The continuing interest in ...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
-
Digital Ulcers in Systemic Sclerosis – Frequency, Subtype Distribution and Clinical Outcome
Current Rheumatology Reviews Effects of Biologic Agents and Other Disease-Modifying Antirheumatic Drugs on Cardiovascular Outcomes in Psoriasis and Psoriatic Arthritis: A Systematic Review
Current Pharmaceutical Design Recent Advances in Antiarrhythmic Drug Treatment of Atrial Fibrillation
Recent Patents on Cardiovascular Drug Discovery Current Therapeutic Concepts in Peripartum Cardiomyopathy
Current Pharmaceutical Design Hypertension Impairs Cerebral Blood Flow in a Mouse Model for Alzheimer’s Disease
Current Alzheimer Research Coumarin and Derivates as Lipid Lowering Agents
Current Topics in Medicinal Chemistry Nitric Oxide in Cancer Therapeutics: Interaction with Cytotoxic Chemotherapy
Current Pharmaceutical Design Oxidative Stress on Progenitor and Stem Cells in Cardiovascular Diseases
Current Pharmaceutical Biotechnology Liver Disease in Diabetes Mellitus: Potential Therapeutic Value of Vitamin E-Silybin Phytosomal Complex
Immunology, Endocrine & Metabolic Agents in Medicinal Chemistry (Discontinued) Pharmacotherapy of Dilated Cardiomyopathy
Current Pharmaceutical Design Antioxidative Properties of Flavonoids
Current Organic Chemistry Topics on Pharmacology for Dietitians in Modern Practice
Current Nutrition & Food Science Dietary Patterns in Alzheimers Disease and Cognitive Aging
Current Alzheimer Research NADPH Oxidase and Neurodegeneration
Current Neuropharmacology Enhancing Cardiovascular Dynamics by Inhibition of Thrombospondin- 1/CD47 Signaling
Current Drug Targets An Umbrella Review of Nuts Intake and Risk of Cardiovascular Disease
Current Pharmaceutical Design C-Peptide and its Correlation to Parameters of Insulin Resistance in the Metabolic Syndrome
CNS & Neurological Disorders - Drug Targets Physiologic Tailoring of Treatment in Resistant Hypertension
Current Cardiology Reviews Acute Phase Proteins In Atherosclerosis (Acute Coronary Syndrome)
Cardiovascular & Hematological Agents in Medicinal Chemistry The Relationship between Inflammatory and Oxidative Stress Biomarkers, Atherosclerosis and Rheumatic Diseases
Current Pharmaceutical Design