| Title |
IADE: a system for intelligent automatic design of bioisosteric analogs
|
|---|---|
| Published in |
Perspectives in Drug Discovery and Design, September 2012
|
| DOI | 10.1007/s10822-012-9609-3 |
| Pubmed ID | |
| Authors |
Peter Ertl, Richard Lewis |
| Abstract |
IADE, a software system supporting molecular modellers through the automatic design of non-classical bioisosteric analogs, scaffold hopping and fragment growing, is presented. The program combines sophisticated cheminformatics functionalities for constructing novel analogs and filtering them based on their drug-likeness and synthetic accessibility using automatic structure-based design capabilities: the best candidates are selected according to their similarity to the template ligand and to their interactions with the protein binding site. IADE works in an iterative manner, improving the fitness of designed molecules in every generation until structures with optimal properties are identified. The program frees molecular modellers from routine, repetitive tasks, allowing them to focus on analysis and evaluation of the automatically designed analogs, considerably enhancing their work efficiency as well as the area of chemical space that can be covered. The performance of IADE is illustrated through a case study of the design of a nonclassical bioisosteric analog of a farnesyltransferase inhibitor--an analog that has won a recent "Design a Molecule" competition. |
Mendeley readers
The data shown below were compiled from readership statistics for 54 Mendeley readers of this research output. Click here to see the associated Mendeley record.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| United Kingdom | 2 | 4% |
| Denmark | 1 | 2% |
| Romania | 1 | 2% |
| Japan | 1 | 2% |
| United States | 1 | 2% |
| Unknown | 48 | 89% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Researcher | 25 | 46% |
| Student > Ph. D. Student | 7 | 13% |
| Other | 4 | 7% |
| Student > Master | 4 | 7% |
| Professor > Associate Professor | 3 | 6% |
| Other | 7 | 13% |
| Unknown | 4 | 7% |
| Readers by discipline | Count | As % |
|---|---|---|
| Chemistry | 27 | 50% |
| Agricultural and Biological Sciences | 8 | 15% |
| Pharmacology, Toxicology and Pharmaceutical Science | 6 | 11% |
| Computer Science | 4 | 7% |
| Biochemistry, Genetics and Molecular Biology | 2 | 4% |
| Other | 3 | 6% |
| Unknown | 4 | 7% |
Attention Score in Context
This research output has an Altmetric Attention Score of 1. 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 01 October 2012.
All research outputs
#17,348,916
of 25,457,297 outputs
Outputs from Perspectives in Drug Discovery and Design
#736
of 949 outputs
Outputs of similar age
#126,292
of 191,535 outputs
Outputs of similar age from Perspectives in Drug Discovery and Design
#5
of 11 outputs
Altmetric has tracked 25,457,297 research outputs across all sources so far. This one is in the 21st percentile – i.e., 21% of other outputs scored the same or lower than it.
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 is in the 15th percentile – i.e., 15% of its peers scored the same or lower than it.
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 191,535 tracked outputs that were published within six weeks on either side of this one in any source. This one is in the 24th percentile – i.e., 24% of its contemporaries scored the same or lower than it.
We're also able to compare this research output to 11 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 54% of its contemporaries.