Showing posts with label computational chemistry. Show all posts
Showing posts with label computational chemistry. Show all posts

Thursday, August 16, 2018

Thursday, August 9, 2018

Friday, March 10, 2017

Rise of the computationalists

As part of the Medicinal Chemistry List*, I have noticed how many computational positions in drug discovery I am running into. The latest one that caught my eye is this one from Pfizer Cambridge:
The Pfizer Computational Sciences group has an opening for a data scientist with expertise in machine learning. The successful candidate will work in close collaboration with groups across Medicinal Sciences organization and will utilize his/her machine learning, data analysis, and scientific programming experience to address challenging problems covering a wide range of research and development activities within Pfizer R&D. To be successful in this role, the incumbent must have the talent and skills to analyze large, multi-dimensional datasets from internal and external sources and to rapidly develop effective in silico models and implement powerful computational solutions.
Qualifications 
  • Ph.D. in computational chemistry, computer science, physical or biological sciences, machine learning, or related discipline with 0-3 years of relevant experience required.
  • Familiarity with several machine learning algorithms and packages (e.g. Regression and Classification algorithms, Supervised and Unsupervised learning algorithms, Random Forest, Support Vector Machine, Neural Networks, Deep Learning, Sci-kit Learn, R, MATLAB, Theano, TensorFlow).
  • Experience working with large data sets, preferably in drug discovery setting.
  • Experience with Unix/Linux, HPC environments, and high-level programming language (e.g. Python).
  • Demonstrated track record of applied machine learning and data science through publications in top tier peer-reviewed journals and/or presentations in national or international conferences.
I find it interesting that this position is advertised at the "Principal Scientist" level (my memory might be fuzzy, but that's a R6 (thanks, Anon!) R5, right?) for a Ph.D. with zero years experience. (Typical entry-level Ph.D. is R4.) 

A long time ago, the calculation was that a single synthetic chemist ran $250,000 in terms of salary and overhead (this number must have changed by now) - I wonder how much a computationalist runs, in terms of overhead? More or less? 

*Yes, working on the process chemistry one. 

Friday, August 23, 2013

Ask CJ: Computational chemistry jobs?

A reader writes in with a question about computational/theoretical chemistry jobs:
I was curious as to what the CJ readership has to say about computational chemistry, it's prospects in industry and academia, and any general thoughts on computational/theoretical chemistry.  
Personally, I went into this field because I fell in love with quantum chemistry in my undergrad. The complexities and vastness of quantum essentially boiled down to our desire to learn how things work. I mean really work. Computational chemistry was just the applied application of that. Recently I've found that computational chemistry is being used more and more to compliment all types of chemistry and with the increase of computing power it has really boomed in popularity in recent years. Not only is it more user friendly, but its much more accessible now as well. 
So here's what I've said about computational chemistry in industry, here, here and here. Wavefunction also wrote a very worthwhile post about the topic, which he knows a lot about. I concur with one of Wavefunction's original comments: "Comp chem has always been a niche slot, with low demand and low supply."

But here's something I will say that's positive about the field -- if you decide to leave chemistry for another field, you could probably do worse than to have a lot of computing/coding experience.

Readers, you probably know a lot more than I do about this -- what do you think?