Quantifying the chemical beauty of drugs
| Autor: | G. V. Paolini, Sorel Muresan, Andrew L. Hopkins, Jérémy Besnard, G. Richard J. Bickerton |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2012 |
| Předmět: |
0303 health sciences
010405 organic chemistry Chemistry General Chemical Engineering media_common.quotation_subject Druggability Nanotechnology General Chemistry Empirical Research 01 natural sciences Measure (mathematics) 0104 chemical sciences Mathematical theory 03 medical and health sciences Empirical research Risk analysis (engineering) Pharmaceutical Preparations Beauty Key (cryptography) Molecular targets Quality (business) 030304 developmental biology media_common |
| Zdroj: | Nature Chemistry; Vol 4 Nature Chemistry |
| ISSN: | 1755-4349 |
| DOI: | 10.1038/nchem.1243 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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