Advertisement

Topics

Quantifying the chemical beauty of drugs.

Summary of "Quantifying the chemical beauty of drugs."

Drug-likeness is a key consideration when selecting compounds during the early stages of drug discovery. However, evaluation of drug-likeness in absolute terms does not reflect adequately the whole spectrum of compound quality. More worryingly, widely used rules may inadvertently foster undesirable molecular property inflation as they permit the encroachment of rule-compliant compounds towards their boundaries. We propose a measure of drug-likeness based on the concept of desirability called the quantitative estimate of drug-likeness (QED). The empirical rationale of QED reflects the underlying distribution of molecular properties. QED is intuitive, transparent, straightforward to implement in many practical settings and allows compounds to be ranked by their relative merit. We extended the utility of QED by applying it to the problem of molecular target druggability assessment by prioritizing a large set of published bioactive compounds. The measure may also capture the abstract notion of aesthetics in medicinal chemistry.

Affiliation

Division of Biological Chemistry and Drug Discovery, College of Life Sciences, University of Dundee, Dundee DD1 5EH, UK.

Journal Details

This article was published in the following journal.

Name: Nature chemistry
ISSN: 1755-4349
Pages: 90-8

Links

DeepDyve research library

PubMed Articles [12472 Associated PubMed Articles listed on BioPortfolio]

Identification of new candidate drugs for lung cancer using chemical-chemical interactions, chemical-protein interactions and a K-means clustering algorithm.

Lung cancer, characterized by uncontrolled cell growth in the lung tissue, is the leading cause of global cancer deaths. Until now, effective treatment of this disease is limited. Many synthetic compo...

Evolving medicinal chemistry strategies in antibiotic discovery.

Chemical modification of synthetic or natural product antibiotic scaffolds to expand potency and spectrum and to bypass mechanisms of resistance has dominated antibiotic drug discovery and proven imme...

Efficacy and Safety of IncobotulinumtoxinA in Asian Subjects: A Pooled Analysis of Clinical Trials in the Treatment of Glabellar Frown Lines.

Owing to differences in facial anatomy and cultural beauty ideals, dose adaptations are often necessary when administering botulinum toxin type A to Asians and non-Asians.

Distance-based topological polynomials and indices of friendship graphs.

Drugs and chemical compounds are often modeled as graphs in which the each vertex of the graph expresses an atom of molecule and covalent bounds between atoms are represented by the edges between thei...

Chemical Structure-Related Drug-Like Criteria of Global Approved Drugs.

The chemical structure of a drug determines its physicochemical properties, further determines its ADME/Tox properties, and ultimately affects its pharmacological activity. Medicinal chemists can regu...

Clinical Trials [1165 Associated Clinical Trials listed on BioPortfolio]

Breast Cancer Genome Guided Therapy Study (BEAUTY)

The purpose of this research study is to better understand the reasons why or why not breast cancers are destroyed by standard chemotherapy. This information will be used to develop new an...

Tailored Sleep Health Education: A Community Engaged Approach

This collaborative research project will build capacity to support evaluation and referral of black men and women at risk for sleep apnea at the community level. It will examine whether a ...

A Pilot Trial on Effect of Mindfulness-Based Cognitive Therapy for Individuals With Multiple Chemical Sensitivities (MCS)

OBJECTIVES The objective is to evaluate the effect of an 8-week mindfulness-based cognitive therapy (MBCT) programme on psychological - and somatic symptoms, and illness perceptions in ...

Dynamic Measures of Neurochemistry in Mood Disorders

The purpose of this study is to understand changes in brain chemical signals when people take antidepressants called sertraline (Zoloft®) and bupropion (Wellbutrin SR, Zyban ®). Spinal f...

Citicoline Treatment of Methamphetamine Dependence

The purpose of the study is to determine if citicoline ( a naturally occurring chemical in your body) is effective in helping people reduce their dependence on methamphetamine. The investi...

Medical and Biotech [MESH] Definitions

Drugs manufactured and sold with the intent to misrepresent its origin, authenticity, chemical composition, and or efficacy. Counterfeit drugs may contain inappropriate quantities of ingredients not listed on the label or package. In order to further deceive the consumer, the packaging, container, or labeling, may be inaccurate, incorrect, or fake.

Lists of drugs or collections of recipes, formulas, and prescriptions for the compounding of medicinal preparations. Formularies differ from PHARMACOPOEIAS in that they are less complete, lacking full descriptions of the drugs, their formulations, analytic composition, chemical properties, etc. In hospitals, formularies list all drugs commonly stocked in the hospital pharmacy.

Authoritative works containing lists of drugs and preparations, their description, formulation, analytic composition, main chemical properties, standards for strength, purity, and dosage, chemical tests for determining identity, etc. They have the status of a standard.

Characteristics or attributes of persons or things which elicit pleasurable feelings.

Quick Search
Advertisement
 


DeepDyve research library

Relevant Topics

Pharmacy
Pharmacy is the science and technique of preparing as well as dispensing drugs and medicines. It is a health profession that links health sciences with chemical sciences and aims to ensure the safe and effective use of pharmaceutical drugs. The scope of...

Drug Discovery
Clinical Approvals Clinical Trials Drug Approvals Drug Delivery Drug Discovery Generics Drugs Prescription Drugs In the fields of medicine, biotechnology and pharmacology, drug discovery is the process by which drugs are dis...


Searches Linking to this Article