A decade of drug-likeness

(PDF) Understanding drug‐likeness – ResearchGate

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.

Drug-Likeness and RNA-Targeted Small Molecules – Arrakis

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.

All Those Drug-Likeness Papers: A Bit Too Neat to be True

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.

QED: Hopkins Algorithm Ranks the Beauty of Drug Chemistry

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 | Drug Discovery

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.

[PDF]

Assessing drug-likeness – what are we missing?

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 – Molinspiration Cheminformatics

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 …

Present drug-likeness filters in medicinal chemistry

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’.

[PDF]

Considering the Impact of ‘Drug like’ Properties on the

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 – Wikipedia

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.

Understanding drug-likeness – DocShare.tips

drug-likeness, concepts, methods, and algorithms. Toggle navigation. Home; Topics

[PDF]

A Data-Driven Approach to Predicting Successes and

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

Computer-aided drug discovery – PubMed Central (PMC)

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

Optimization of the drug-likeness of chemical libraries

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.