Abstract
There exists a huge attrition rate of molecules in clinical trials. It was expected that high-throughput screening and combinatorial chemistry would make the task of producing drugs easier. However, the efforts of the past decade have not been an unvarnished success. As a result, a lot of experimental and computational efforts are currently being directed at determining the basic requirements for a molecule to become a drug. Here we will review the physiological, structural, and other requirements for obtaining a molecule that will be successful in the clinic. Following this we will provide a description, analysis, and commentary on the computational efforts in this direction. We will focus both on the traditional computational chemistry perspective of starting from the structure of the molecule as well as the traditional computational pharmaceutical scientists perspective of physiologically based simulations. We end with a few comments about the future and some ideas on re-organzing the pharmaceutical enterprise.
Keywords: high-throughput screening, Pinocytocis, Phagocytosis, Ion-pair transport, Lipophilicity
Current Topics in Medicinal Chemistry
Title: Predicting Drug-Likeness: Why and How ?
Volume: 2 Issue: 12
Author(s): Ajay
Affiliation:
Keywords: high-throughput screening, Pinocytocis, Phagocytosis, Ion-pair transport, Lipophilicity
Abstract: There exists a huge attrition rate of molecules in clinical trials. It was expected that high-throughput screening and combinatorial chemistry would make the task of producing drugs easier. However, the efforts of the past decade have not been an unvarnished success. As a result, a lot of experimental and computational efforts are currently being directed at determining the basic requirements for a molecule to become a drug. Here we will review the physiological, structural, and other requirements for obtaining a molecule that will be successful in the clinic. Following this we will provide a description, analysis, and commentary on the computational efforts in this direction. We will focus both on the traditional computational chemistry perspective of starting from the structure of the molecule as well as the traditional computational pharmaceutical scientists perspective of physiologically based simulations. We end with a few comments about the future and some ideas on re-organzing the pharmaceutical enterprise.
Export Options
About this article
Cite this article as:
Ajay , Predicting Drug-Likeness: Why and How ?, Current Topics in Medicinal Chemistry 2002; 2 (12) . https://dx.doi.org/10.2174/1568026023392968
DOI https://dx.doi.org/10.2174/1568026023392968 |
Print ISSN 1568-0266 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4294 |
Call for Papers in Thematic Issues
Medicinal Chemistry Advancement in Life-Threatening Diseases
The current issue will highlight concise reports that specify ground-breaking insights, including the novel discovery of drug targets and their action mechanism or drugs of novel classes. These are projected to encourage medicinal chemistry future efforts to address the most challenging medical needs. The current issue highlights further efforts to ...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
-
Neurotoxicity of Ecstasy (MDMA): An Overview
Current Pharmaceutical Biotechnology Radix Angelica Sinensis that Contains the Component Z-Ligustilide Promotes Adult Neurogenesis to Mediate Recovery from Cognitive Impairment
Current Neurovascular Research Interaction Between Arsenic Trioxide and Human Primary Cells: Emphasis on Human Cells of Myeloid Origin
Inflammation & Allergy - Drug Targets (Discontinued) Combined Effect of Parthenolide and Various Anti-cancer Drugs or Anticancer Candidate Substances on Malignant Cells in vitro and in vivo
Mini-Reviews in Medicinal Chemistry Targeting Metabolic Enzymes in Cancer – Clinical Trials Update
Current Enzyme Inhibition Recent Advances in the Imaging of Programmed Cell Death
Current Pharmaceutical Design Meet Our Editorial Board Member
CNS & Neurological Disorders - Drug Targets Mechanism and Development of Modern General Anesthetics
Current Topics in Medicinal Chemistry Mycoinsecticides: Potential and Future Perspective
Recent Patents on Food, Nutrition & Agriculture Molecular Targets of FTY720 (Fingolimod)
Current Molecular Medicine TRPV1: On the Road to Pain Relief
Current Molecular Pharmacology Patent Selections
Recent Patents on Biomedical Engineering (Discontinued) The Leptin System: A Potential Target for Sepsis Induced Immune Suppression
Endocrine, Metabolic & Immune Disorders - Drug Targets Efficacy and Mechanisms of Action of Lithium Augmentation in Refractory Major Depression
Current Pharmaceutical Design Targeting Tumor Ubiquitin-Proteasome Pathway with Polyphenols for Chemosensitization
Anti-Cancer Agents in Medicinal Chemistry Approaches to Palliative Therapies for Alzheimers Disease
Current Topics in Medicinal Chemistry Cellular Mechanisms of Striatum-Dependent Behavioral Plasticity and Drug Addiction
Current Molecular Medicine Prediction of Conversion from Mild Cognitive Impairment to Alzheimer ’ s Disease by CSF Cytochrome c Levels and N200 Latency
Current Alzheimer Research Cardiac Metabolism in Diabetes Mellitus
Current Pharmaceutical Design Cardiac Fat as New Diagnostic Tool and Potential Therapeutic Target for Obesity Management and Treatment
Recent Patents on Endocrine, Metabolic & Immune Drug Discovery (Discontinued)