Abstract
There are many decisions and risks associated with the design and development of new pharmaceutical agents. To help improve decision-making, and reduce the associated risks - prior to synthesis, we have developed interactive webbrowser tools for: (i) tracking, searching, clustering and categorizing (by reactive moieties) chemical reactants, (ii) interactively assessing risks, either synthetic - based on prior experience, absorption following oral administration - based on rules of 5, or diversity, and (iii) a complete architecture for enumerating, analyzing, submitting and plating large combinatorial or small biased libraries. We believe the implementation of this highly interactive system has given our scientists a competitive advantage by maintaining their focus on the lowest risk, highest quality molecules throughout the research process.
Keywords: intellectual property (IP), dictate database (DB), IPAQ Transactions, computational techniques, library synthesis
Combinatorial Chemistry & High Throughput Screening
Title: Interactive Tools for Risk Reduction and Efficiency Improvements in Medicinal Chemistry
Volume: 9 Issue: 2
Author(s): Kevin C. Brogle, Cindy Lin and Paul R. Blake
Affiliation:
Keywords: intellectual property (IP), dictate database (DB), IPAQ Transactions, computational techniques, library synthesis
Abstract: There are many decisions and risks associated with the design and development of new pharmaceutical agents. To help improve decision-making, and reduce the associated risks - prior to synthesis, we have developed interactive webbrowser tools for: (i) tracking, searching, clustering and categorizing (by reactive moieties) chemical reactants, (ii) interactively assessing risks, either synthetic - based on prior experience, absorption following oral administration - based on rules of 5, or diversity, and (iii) a complete architecture for enumerating, analyzing, submitting and plating large combinatorial or small biased libraries. We believe the implementation of this highly interactive system has given our scientists a competitive advantage by maintaining their focus on the lowest risk, highest quality molecules throughout the research process.
Export Options
About this article
Cite this article as:
Brogle C. Kevin, Lin Cindy and Blake R. Paul, Interactive Tools for Risk Reduction and Efficiency Improvements in Medicinal Chemistry, Combinatorial Chemistry & High Throughput Screening 2006; 9 (2) . https://dx.doi.org/10.2174/138620706775541828
DOI https://dx.doi.org/10.2174/138620706775541828 |
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
-
Azetidine-Based Inhibitors of Dipeptidyl Peptidase IV (DPP IV)
Current Topics in Medicinal Chemistry An Updated Patent Therapeutic Agents Targeting MMPs
Recent Patents on Anti-Cancer Drug Discovery Vaccination Against SARS-CoV-2 Protects from COVID-19-induced Endothelial Dysfunction
Current Pharmaceutical Design Facts and Myths: Efficacies of Repurposing Chloroquine and Hydroxychloroquine for the Treatment of COVID-19
Current Drug Targets Why are Excipients Important to Neonates?
Current Pharmaceutical Design Use of Diverse Chemometric and Validation Methods to Accurately Predict Human Urotensin-II Receptor Antagonist Activity
Current Computer-Aided Drug Design Oxidative Stress and Neurodegenerative Diseases: Looking for a Therapeutic Solution Inspired on Benzopyran Chemistry
Current Topics in Medicinal Chemistry An Algorithm Recommendation for Management of Allergic Rhinitis in the United Arab Emirates: A Consensus Statement from an Expert Panel
New Emirates Medical Journal Synthetic Glycosides and Glycoconjugates of Low Molecular Weight Natural Products
Current Pharmaceutical Design The Identification of the SIRT1 Activator SRT2104 as a Clinical Candidate
Letters in Drug Design & Discovery Message from the President of Emirates Medical Association
New Emirates Medical Journal Synthesis and Evaluation of Indole Based Molecules for Treatment of Oxidative Stress Related Diseases
Current Topics in Medicinal Chemistry A Novel Pentagonal Shaped Planar Inverted-F Antenna for Defense Applications
Recent Patents on Computer Science UV Induced Skin Immunosuppression
Anti-Inflammatory & Anti-Allergy Agents in Medicinal Chemistry Identification of N-Substituted Triazolo-azetidines as Novel Antibacterials using pDualrep2 HTS Platform
Combinatorial Chemistry & High Throughput Screening Synthesis and <i>In Vitro</i> anti-HCV and Antitumor Evaluation of Schisandronic Acid Derivatives
Medicinal Chemistry Structural Aspects of mTOR Inhibitors: Search for Potential Compounds
Anti-Cancer Agents in Medicinal Chemistry Triterpene Derivatives as Inhibitors of Protein Involved in the Inflammatory Process: Molecules Interfering with Phospholipase A2, Cycloxygenase, and Lipoxygenase
Current Drug Targets Design, Synthesis and Antimycobacterial Activity of Some New Pyridazine Derivatives: Bis-pyridazine. Part IV<sup>12-14</sup>
Infectious Disorders - Drug Targets Women’s Health and Artificial Intelligence (AI): Addressing Potential for Bias and Discrimination in AI
Current Women`s Health Reviews