Re: [Rdkit-discuss] Cheminformatics Graduate School Recommendations?
Hi Patrick, labs I would take a look at (in no particular order and well, a bit heavy on European labs): Irwin Lab, UCFS: https://profiles.ucsf.edu/john.irwin Bajorath Group, Bonn, Germany: https://www.limes-institut-bonn.de/forschung/arbeitsgruppen/unit-4/abteilung-bajorath/abt-bajorath-startseite/ Reymond Group, Bern, Switzerland: https://www.gdb.unibe.ch/ Rarey Group, Hamburg, Germany: https://www.zbh.uni-hamburg.de/personen/amd/mrarey.html Leach Team, Cambridge, UK: https://www.ebi.ac.uk/about/people/andrew-leach Czodrowski Lab, Dortmund, Germany: https://www.czodrowskilab.org/team Best, Markus On Mon, Jul 19, 2021 at 6:17 PM Patrick Neal wrote: > Hi All, > > I apologize if this is too far off topic, but I got a recommendation to > ask here since this community is the most likely to know! > > I'm about to graduate from my undergrad chemistry program and I'm looking > for graduate schools. I started in traditional computational chemistry > research, but have really loved the cheminformatics/datascience aspects of > drug discovery. I'm hoping to ask the community if you all have any > recommendations for academic labs (ideally US based) with interesting > cheminformatics research? > > I'm specifically interested in fingerprinting methods (encoding > 3D/conformational information), similarity search/clustering compounds at > scale, and automation tools for QM calculations. But, I would be grateful > to hear of any labs you think are doing great cheminformatics work! > > All the best, > > Patrick > ___ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] Cheminformatics Graduate School Recommendations?
Patrick, I’m not aware of any graduate programs specifically for cheminformatics (others may have more knowledge or experience in this area). If you have specific schools in mind, check out the research areas of the chem faculty; usually you’ll find 1 or 2 with interests that overlap with cheminformatics research. That’s how it worked for my M.S. (Rutgers University-Camden), at least. Biology departments might be worth a try, either on a molecular scale (e.g. conformational screening of protein ligands) or population scale (e.g. comparisons among several environmentally toxic compounds that could suggest a mechanism of toxicity). Hope the grad school search goes well! -Chris From: Patrick Neal Sent: Monday, July 19, 2021 12:15 PM To: rdkit-discuss@lists.sourceforge.net Subject: [Rdkit-discuss] Cheminformatics Graduate School Recommendations? Hi All, I apologize if this is too far off topic, but I got a recommendation to ask here since this community is the most likely to know! I'm about to graduate from my undergrad chemistry program and I'm looking for graduate schools. I started in traditional computational chemistry research, but have really loved the cheminformatics/datascience aspects of drug discovery. I'm hoping to ask the community if you all have any recommendations for academic labs (ideally US based) with interesting cheminformatics research? I'm specifically interested in fingerprinting methods (encoding 3D/conformational information), similarity search/clustering compounds at scale, and automation tools for QM calculations. But, I would be grateful to hear of any labs you think are doing great cheminformatics work! All the best, Patrick ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
[Rdkit-discuss] Cheminformatics Graduate School Recommendations?
Hi All, I apologize if this is too far off topic, but I got a recommendation to ask here since this community is the most likely to know! I'm about to graduate from my undergrad chemistry program and I'm looking for graduate schools. I started in traditional computational chemistry research, but have really loved the cheminformatics/datascience aspects of drug discovery. I'm hoping to ask the community if you all have any recommendations for academic labs (ideally US based) with interesting cheminformatics research? I'm specifically interested in fingerprinting methods (encoding 3D/conformational information), similarity search/clustering compounds at scale, and automation tools for QM calculations. But, I would be grateful to hear of any labs you think are doing great cheminformatics work! All the best, Patrick ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
[Rdkit-discuss] Javascript MinimalLib
Hi, In this blogpost https://greglandrum.github.io/rdkit-blog/technical/2021/05/01/rdkit-cffi-part1.html, Greg mentions the CFFI function get_json(). Is that exposed in the JS MinimalLIb, and if so, how would I use it? I see all sorts of good stuff in cffiwrapper.h, but I can't work out how to call them from JS. Thanks, Dave -- David Cosgrove Freelance computational chemistry and chemoinformatics developer http://cozchemix.co.uk ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
