| Title |
Assessing the lipophilicity of fragments and early hits
|
|---|---|
| Published in |
Perspectives in Drug Discovery and Design, May 2011
|
| DOI | 10.1007/s10822-011-9435-z |
| Pubmed ID | |
| Authors |
Paul N. Mortenson, Christopher W. Murray |
| Abstract |
A key challenge in many drug discovery programs is to accurately assess the potential value of screening hits. This is particularly true in fragment-based drug design (FBDD), where the hits often bind relatively weakly, but are correspondingly small. Ligand efficiency (LE) considers both the potency and the size of the molecule, and enables us to estimate whether or not an initial hit is likely to be optimisable to a potent, druglike lead. While size is a key property that needs to be controlled in a small molecule drug, there are a number of additional properties that should also be considered. Lipophilicity is amongst the most important of these additional properties, and here we present a new efficiency index (LLE(AT)) that combines lipophilicity, size and potency. The index is intuitively defined, and has been designed to have the same target value and dynamic range as LE, making it easily interpretable by medicinal chemists. Monitoring both LE and LLE(AT) should help both in the selection of more promising fragment hits, and controlling molecular weight and lipophilicity during optimisation. |
Mendeley readers
The data shown below were compiled from readership statistics for 120 Mendeley readers of this research output. Click here to see the associated Mendeley record.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| Portugal | 2 | 2% |
| United States | 2 | 2% |
| United Kingdom | 1 | <1% |
| Slovakia | 1 | <1% |
| China | 1 | <1% |
| Denmark | 1 | <1% |
| Spain | 1 | <1% |
| Russia | 1 | <1% |
| Unknown | 110 | 92% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Researcher | 35 | 29% |
| Student > Ph. D. Student | 28 | 23% |
| Student > Master | 16 | 13% |
| Other | 7 | 6% |
| Student > Bachelor | 5 | 4% |
| Other | 14 | 12% |
| Unknown | 15 | 13% |
| Readers by discipline | Count | As % |
|---|---|---|
| Chemistry | 50 | 42% |
| Agricultural and Biological Sciences | 18 | 15% |
| Biochemistry, Genetics and Molecular Biology | 11 | 9% |
| Pharmacology, Toxicology and Pharmaceutical Science | 10 | 8% |
| Medicine and Dentistry | 4 | 3% |
| Other | 6 | 5% |
| Unknown | 21 | 18% |
Attention Score in Context
This research output has an Altmetric Attention Score of 14. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 06 January 2017.
All research outputs
#2,638,242
of 25,457,858 outputs
Outputs from Perspectives in Drug Discovery and Design
#69
of 949 outputs
Outputs of similar age
#12,041
of 123,600 outputs
Outputs of similar age from Perspectives in Drug Discovery and Design
#6
of 19 outputs
Altmetric has tracked 25,457,858 research outputs across all sources so far. Compared to these this one has done well and is in the 89th percentile: it's in the top 25% of all research outputs ever tracked by Altmetric.
So far Altmetric has tracked 949 research outputs from this source. They typically receive a little more attention than average, with a mean Attention Score of 5.3. This one has done particularly well, scoring higher than 92% of its peers.
Older research outputs will score higher simply because they've had more time to accumulate mentions. To account for age we can compare this Altmetric Attention Score to the 123,600 tracked outputs that were published within six weeks on either side of this one in any source. This one has done particularly well, scoring higher than 90% of its contemporaries.
We're also able to compare this research output to 19 others from the same source and published within six weeks on either side of this one. This one has gotten more attention than average, scoring higher than 63% of its contemporaries.