PDF | ‘Drug-likeness’, a qualitative property of chemicals assigned by experts committee vote, is widely integrated into the early stages of lead and drug discovery.
Some RNA-targeting antibiotics are textbook examples of drug-likeness: Linezolid, an RNA-binding oxazolidinone inhibitor of bacterial protein synthesis, has an oral bioavailability of close to 100%, a molecular mass of under 350, and a biological half-life of 5h.
Given that drug discovery would appear to be anything but simple, the simplicity of a drug-likeness model could actually be taken as evidence for its irrelevance to drug discovery. The number of aromatic rings in a molecule can be reduced by eliminating rings or by eliminating aromaticity and the two cases appear to be treated as equivalent in both the MR2009 and HY2010 studies.
In a landmark Nature Chemistry article published last January, Hopkins described his “Quantitative Estimate of Drug-Likeness” (QED), an algorithm to rank chemical compounds based on their oral bioavailability, helping pharmaceutical companies decrease the risk of developing compounds that will fail during FDA testing.
Understanding drug-likeness Oleg Ursu,1,2 Anwar Rayan,3,4 Amiram Goldblum3 and Tudor I. Oprea1,2∗ Q1 Author Proof ‘Drug-likeness’, a qualitative property of chemicals assigned by experts committee vote, is widely integrated into the early stages of lead and drug discovery.
Drug-likeness versus ‘non-drug-likeness’ Comparable studies have attempted to assess, in a more explicit manner, the differences between drugs and non-drugs; in other words, to develop algorithmic classiﬁcation techniques and, thus, aid the selection and prioritisation of compounds. Using descrip-
Published in: Drug Discovery Today · 2008Authors: Giulio Vistoli · Alessandro Pedretti · Bernard TestaAffiliation: University of MilanAbout: Component analysis · Molecule · Chemogenomics · Chemical compound · Partition co…
drug-likeness & bioactivity score Druglikeness may be defined as a complex balance of various molecular properties and structure features which determine whether particular molecule is similar to …
A simple analysis of the drug-like properties included in these two rules of thumb showed that the drug-likeness chemical space of Ro5 can be considered as a ‘compressed cone space’; indeed, all descriptors tend towards lower or equal values (e.g., MW ≤500), whereas Ro4-Morelli tends towards higher or equal values (e.g., MW ≥400) and can be considered as an ‘extended cone space’.
becoming a successful drug. This analysis further illustrates that guidelines for ‘drug-likeness’ may not be generally applicable across all compound and target classes or therapeutic indications. Therefore, it may be more appropriate to consider specific guidelines for …
Druglikeness is a qualitative concept used in drug design for how «druglike» a substance is with respect to factors like bioavailability. It is estimated from the molecular structure before the substance is even synthesized and tested.
drug-likeness, concepts, methods, and algorithms. Toggle navigation. Home; Topics
Drug-likeness measures have been widely accepted as a useful guide for ﬁltering out toxic molecules in the early stages of drug discovery. Lipinski ﬁrst proposed this concept over a decade ago with his Rule of 5 (Ro5), a set of four physicochem-ical features associated with orally active drugs that were
Drug-likeness concept. Over the past two decades, another major topic of computational research and data analysis in drug discovery has been the concept of “drug-likeness” 26, 27, aiming to identify molecular features that are characteristic of drugs and set them apart from other bioactive compounds. This has indeed been one of the most
Perspectives in Drug Discovery and Design, 20: 1728, 2000.KLUWER/ESCOM 2000 Kluwer Academic Publishers. Printed in the Netherlands.Optimization of the drug-likeness of chemical librariesJENS SADOWSKIZHF/G A 30, BASF AG, D-67056 Ludwigshafen, GermanySummary. A scoring scheme for the classification of molecules into drugs and non-drugswas established.