Abstract
A methodology is presented in which high throughput screening experimental data are used to construct a probabilistic QSAR model which is subsequently used to select building blocks for a virtual combinatorial library. The methodology is based upon statistical probability estimation and not regression. The methodology is applied to the construction of two focused virtual combinatorial libraries: one for cyclic GMP phosphodiesterase type V inhibitors and one for acyl-CoA:cholesterol O-acyltransferase inhibitors. The results suggest that the methodology is capable of selecting combinatorial substituents that lead to active compounds starting with binary (pass / fail) activity measurements.
Keywords: high throughput drug discovery, acat, cholesterol O-acyltransferase(acat)
Combinatorial Chemistry & High Throughput Screening
Title: A Probabilistic Approach to High Throughput Drug Discovery
Volume: 5 Issue: 2
Author(s): Paul Labute, Shahul Nilar and Christopher Williams
Affiliation:
Keywords: high throughput drug discovery, acat, cholesterol O-acyltransferase(acat)
Abstract: A methodology is presented in which high throughput screening experimental data are used to construct a probabilistic QSAR model which is subsequently used to select building blocks for a virtual combinatorial library. The methodology is based upon statistical probability estimation and not regression. The methodology is applied to the construction of two focused virtual combinatorial libraries: one for cyclic GMP phosphodiesterase type V inhibitors and one for acyl-CoA:cholesterol O-acyltransferase inhibitors. The results suggest that the methodology is capable of selecting combinatorial substituents that lead to active compounds starting with binary (pass / fail) activity measurements.
Export Options
About this article
Cite this article as:
Labute Paul, Nilar Shahul and Williams Christopher, A Probabilistic Approach to High Throughput Drug Discovery, Combinatorial Chemistry & High Throughput Screening 2002; 5 (2) . https://dx.doi.org/10.2174/1386207024607329
DOI https://dx.doi.org/10.2174/1386207024607329 |
Print ISSN 1386-2073 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5402 |
Call for Papers in Thematic Issues
Artificial Intelligence Methods for Biomedical, Biochemical and Bioinformatics Problems
Recently, a large number of technologies based on artificial intelligence have been developed and applied to solve a diverse range of problems in the areas of biomedical, biochemical and bioinformatics problems. By utilizing powerful computing resources and massive amounts of data, methods based on artificial intelligence can significantly improve the ...read more
Eco-friendly Agents for Biological Control of Pathogenic Diseases
The discovery of an alternative biological approach to disease management includes work on medicinal products derived from natural sources as a starting point for the development of eco-friendly agents for these diseases and the injuries they cause, as well as reducing human contact with hazardous chemicals and their residues. We ...read more
Emerging trends in diseases mechanisms, noble drug targets and therapeutic strategies: focus on immunological and inflammatory disorders
Recently infectious and inflammatory diseases have been a key concern worldwide due to tremendous morbidity and mortality world Wide. Recent, nCOVID-9 pandemic is a good example for the emerging infectious disease outbreak. The world is facing many emerging and re-emerging diseases out breaks at present however, there is huge lack ...read more
Exploring Spectral Graph Theory in Combinatorial Chemistry
Scope of the Thematic Issue: Combinatorial chemistry involves the synthesis and analysis of a large number of diverse compounds simultaneously. Traditional methods rely on brute force experimentation, which can be time-consuming and resource-intensive. Spectral Graph Theory, a branch of mathematics dealing with the properties of graphs in relation to the ...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
Related Articles
-
Ivabradine: Cardiovascular Effects
Recent Patents on Cardiovascular Drug Discovery Cellular Signaling Crosstalk Between Multiple Receptors for Investigation of Pathophysiology in Multifactorial Diseases - What is Clinically-Relevant Crosstalk?
Current Medicinal Chemistry Recent Advances in Fe-MOF Compositions for Biomedical Applications
Current Medicinal Chemistry Sepsis Pathophysiology and Anesthetic Consideration
Cardiovascular & Hematological Disorders-Drug Targets Pharmacologic Approach to Heart Failure in Children
Current Cardiology Reviews Therapeutic Reflections in Cholesterol Homeostasis and Gallstone Disease: A Review
Current Medicinal Chemistry The Controlled Release of Drugs and Bioactive Compounds from Mesoporous Silica Nanoparticles
Current Drug Delivery Treating Nonthyroidal Illness Syndrome in the Critically Ill Patient: Still a Matter of Controversy
Current Drug Targets Incorporation of Anti-angiogenic Therapies in the Treatment of Epithelial Ovarian Cancer: Current Perspectives and Future Directions
Current Angiogenesis (Discontinued) Cell and Gene Therapies in Cardiovascular Disease with Special Focus on the No Option Patient
Current Gene Therapy The Science of Hypoglycemia in Patients with Diabetes
Current Diabetes Reviews Conduction Disorders: The Value of Surface ECG
Current Cardiology Reviews Heart Failure Pharmacotherapy: Differences Between Adult and Paediatric Patients
Current Medicinal Chemistry Withdrawal Notice: Reconnoitering the Role of Endothelin in Obesity
Current Pharmaceutical Design Ghrelin, A Novel Peptide Hormone in the Regulation of Energy Balance and Cardiovascular Function
Recent Patents on Endocrine, Metabolic & Immune Drug Discovery Disruption of Circadian Rhythms and Delirium, Sleep Impairment and Sepsis in Critically ill Patients. Potential Therapeutic Implications for Increased Light-Dark Contrast and Melatonin Therapy in an ICU Environment
Current Pharmaceutical Design Current Pharmacologic Management of Pediatric Heart Failure in Congenital Heart Disease
Current Vascular Pharmacology Mechanisms of Protective Effects of SGLT2 Inhibitors in Cardiovascular Disease and Renal Dysfunction
Current Topics in Medicinal Chemistry Regulation of Ingestive Behavior, the Upper Gastrointestinal Motility and Gastric Acid Secretion by Ghrelin in Mammals
Current Nutrition & Food Science Optimal Oxygen Therapy in the Critically Ill Patient with Respiratory Failure
Current Respiratory Medicine Reviews