Waterfall Plots for Dose Response Curves

Waterfall plots are a common visualization method to view multiple spectra and have some similarities with joy plots. In the high throughput screening world, people have plot multiple dose response curves, offset on the z-axis to produce something that looks like a waterfall. An example is Figure 1 in Inglese et al, PNAS, 2006, 103(31). In my opinion, such visualizations are not much more than eye candy and not particulary informative, though it helps if the curves to be displayed are picked carefully so that they can be differentiated in the plot. However, people seem to like them and I’ve been asked to generate them based on dose response fit parameters.

Here’s an implementation using rgl, which results in an interactive waterfall plot. An example of the output is shown below

A waterfall plot for active (red) and inconclusive (green) dose response curves

A waterfall plot for active (red) and inconclusive (green) dose response curves


## Get view parameters we set previously

## Set up colors for curve types
pal <- as.list(brewer.pal(3, "Set1"))
names(pal) <- c('active', 'inactive', 'inconc')

cdata <- read.csv('http://blog.rguha.net/wp-content/uploads/2017/09/curves.csv',

interleave <- function(x) {
    unlist(lapply(1:(length(x)-1), function(i) c(x[i], x[i+1])))

f <- function(params, concs, interleave=TRUE) {
  xx <- seq(min(concs)*1.1, max(concs)*1.1, length=100)
  yy <- with(params, ZERO + (INF-ZERO)/(1 + 10^( (LAC50-xx)*HILL) ))
  if (interleave) {
      xx <- interleave(xx)
      yy <- interleave(yy)
  return(data.frame(x=xx, y=yy))

open3d(scale=c(150, 3.5, 1),
       userMatrix = userMatrix, windowRect=windowRect)
for (i in 1:nrow(cdata)) {
    d1 <- data.frame(f(cdata[i,], c(-9, -4)),z=i)
    segments3d(x=d1[,1], y=d1[,2], z=d1[,3],
axis3d('x-+', ntick=5)
axis3d('y-+', ntick=5)
axis3d('z--', labels=FALSE, tick=TRUE)
title3d(xlab="log Concentration",ylab="Response",zlab="")

Survey Software Developer Opportunity

On behalf of Prof. Debarchana Ghosh (UConn):

I’m designing a survey to collect information about a person’s daily activities in their neighborhood and their social networks, i.e. the people they meet and talk to. Examples of daily activities include going to work, grocery shopping, place of workshop, buying alcohol and addresses of these locations.

To support the survey, I am looking for a software application to be developed that surveyors will be able to use on Android tablets, which will be connected to internet through wifi or a data plan.

  • Must run on Android tablets (which will have WiFi connections and data plans)
  • Survey data should be stored in a RDBMS (preferably MySQL, PostgreSQL or SQLite). If this is stored locally on the tablet, appropriate measures should be taken to be able to offload them into a centralized RDBMS. (Since a data plan is available, responses can be stored directly on the remote RDBMS so that data synchronization can be avoided)
  • Survey questions are currently in a Word document, which will need to be transferred to some standardized, machine readable format.
  • The survey involves skip patterns (e.g., if yes to Q1 then skip to Q3 else answer Q2) and the application must be able to record these patterns and handle them when running a survey
  • The software should be capable of generating unique identifier for an interviewee.
  • Some questions require geolocations as answers. The application should support display of a map and selection of locations either by address or by manual selection. Geolocated points should be stored faithfully in the database.
  • The survey in question involves recording data for social networks such as people the surveyor socializes with, trusts, drinks alcohol with etc. It is possible that some people will be named more than twice. This also implies that some questions need to be repeated for multiple individuals.
  • A solution based on a pre-existing package or platform (such as Google Forms) that may need modification is welcome, assuming it satisfies the above requirements.

If you have experience developing such software please contact me at debarchana.ghosh@uconn.edu to discuss feasibility, time scales and prices.

CSA Trust Grant – Call for Proposals

Applications Invited for CSA Trust Grant for 2017

The Chemical Structure Association (CSA) Trust is an internationally recognized organization established to promote the critical importance of chemical information to advances in chemical research.  In support of its charter, the Trust has created a unique Grant Program and is now inviting the submission of grant applications for 2017.

Purpose of the Grants

The Grant Program has been created to provide funding for the career development of young researchers who have demonstrated excellence in their education, research or development activities that are related to the systems and methods used to store, process and retrieve information about chemical structures, reactions and compounds.  One or more Grants will be awarded annually up to a total combined maximum of ten thousand U.S. dollars ($10,000).  Grantees have the option of payments being made in U.S. dollars or in British Pounds equivalent to the U.S. dollar amount. Grants are awarded for specific purposes, and within one year each grantee is required to submit a brief written report detailing how the grant funds were allocated. Grantees are also requested to recognize the support of the Trust in any paper or presentation that is given as a result of that support.

Who is Eligible?

Applicant(s), age 35 or younger, who have demonstrated excellence in their chemical information related research and who are developing careers that have the potential to have a positive impact on the utility of chemical information relevant to chemical structures, reactions and compounds, are invited to submit applications.  While the primary focus of the Grant Program is the career development of young researchers, additional bursaries may be made available at the discretion of the Trust.  All requests must follow the application procedures noted below and will be weighed against the same criteria.

Which Activities are Eligible?

Grants may be awarded to acquire the experience and education necessary to support research activities; e.g. for travel to collaborate with research groups, to attend a conference relevant to one’s area of research (including the presentation of an already-accepted research paper), to gain access to special computational facilities, or to acquire unique research techniques in support of one’s research. Grants will not be given for activities completed prior to the grant award date.

Application Requirements

Applications must include the following documentation:

  1. A letter that details the work upon which the Grant application is to be evaluated as well as details on research recently completed by the applicant;
  2. The amount of Grant funds being requested and the details regarding the purpose for which the Grant will be used (e.g. cost of equipment, travel expenses if the request is for financial support of meeting attendance, etc.). The relevance of the above-stated purpose to the Trust’s objectives and the clarity of this statement are essential in the evaluation of the application);
  3. A brief biographical sketch, including a statement of academic qualifications and a recent photograph;
  4. Two reference letters in support of the application.  Additional materials may be supplied at the discretion of the applicant only if relevant to the application and if such materials provide information not already included in items 1-4.   A copy of the completed application document must be supplied for distribution to the Grants Committee and can be submitted via regular mail or e-mail to the Committee Chair (see contact information below).

Deadline for Applications

Application deadline for the 2017 Grant is March 31, 2017. Successful applicants will be notified no later than May 9, 2017.

Address for Submission of Applications: 

The application documentation can be mailed via post or emailed to:  Bonnie Lawlor, CSA Trust Grant Committee Chair, 276 Upper Gulph Road, Radnor, PA 19087, USA.  If you wish to enter your application by e-mail, please contact Bonnie Lawlor at chescot@aol.com prior to submission so that she can contact you if the e-mail does not arrive.

Endnote XML to HTML or LaTeX

Over the last few years I’ve been maintaining my publication list as a BibTeX file, managed by BibDesk. This is handy when writing papers, but it’s also useful to use this data to keep my CV updated or generate a publications page. Since BibDesk can export to Endnote XML format, I put together a simple Python script to process that to HTML or LaTeX. The latter assumes that you’re going to include the generated LaTeX file in a document that employs the CuRve package. The output is designed according to my preferences, but it’s easily modifiable.

The code is available at https://github.com/rajarshi/genpubs

Freedom from the IF: Impact Neutral Publishing

I came across a post from Jan Jensen a few months ago about a GRC meeting that he had attended. What caught my eye however, was his comment on “impact neutral” publishing. Specifically, he mentions

For me “impact neutrality” has become just as important as OA. It is so very liberating to just write down what I did and what I found rather than trying to put everything in the best possible light with elaborately constructed “technically-correct-but-not-really-telling-the-whole-story” paragraphs.

As a methods person myself, this resonated with me, and while not always feasible, I hope to be able to make some progress towards this form of publishing in the coming year.

So what does this mean? Essentially, you publish your work in the journal with the best fit, irrespective of impact factor (IF) or other measures of journal importance. By bypassing importance metrics it allows one to consider other, more relevant parameters such as topical fit and accessibility. Why is this approach useful? First, IF measures impact of a journal, and as a result, all work in a high IF venue is not necessarily impactful and conversely, work in low IF venue is not necessarily non-impactful. Second, an impact neutral publication can be a more honest description of what was done, since there’s less need to put a spin to justify impact. Third, it can avoid time spent in the journal funnel.

Importantly, impact neutral publication doesn’t imply poorly written or run-of-the-mill papers. A story still needs to be told in a clear and succinct fashion. In the end, publication is about letting people know what you did. As opposed to impressing people by what you did.

So, there are definitely benefits to this view of publishing. Is it for everybody? Ideally yes, but in todays climate, it doesn’t always work out. Indeed, this thread highlights the issues with asking people to ignore IF. It works well if judgement is not important/irrelevant (tenured faculty). In addition, there are groups such as government labs, for whom IMO impact should not be a factor, that could follow this publication policy. Of course, it is also true that much work is done by groups and within such a setting, different members will have different needs and agendas. So arbitrarily forcing impact neutral publication is not always feasible.

What are the downsides to this approach to publishing? For early career researchers and people hunting for money (aka grants), it is obvious – hiring and funding committees, unfortunately, do look at impact factors in many cases. While some people are pushing for changes, we’re not there yet. Having said that, what is the effect on the work itself that is published in this form? The primary effect is that it goes unnoticed or ignored or considered poor quality due to venue. In addition, such work may not benefit from popular press. Both these outcomes are unfair, but given the information overload of todays world, not unexpected.

So how does one address these drawbacks? There are two levels to this – at the individual level, the use of Twitter, blogs and other social media can help spread the word of your work. As you might expect this approach publicizes the work within your topical community. To break out of this sphere requires “network effects” and is non-trivial to achieve. However, the scientific community should also address this by way of cultural changes. Given that different fields have different cultures and policies, it’s unreasonable to expect every scientist to accept or even attempt these changes. But when certain fields are open to change and have people championing this (and other) approaches to publications, I believe that the community (which in reality are the senior scientists sitting on committees and holding the reigns) should keep an open mind and seriously consider the benefits to impact neutral publications.