Re: [Rdkit-discuss] Cheminformatics Graduate School Recommendations?
On 21/07/2021 03:00, Patrick Walters wrote: If you're looking for a more ML oriented program. I'd recommend David Koes group at Pitt. https://www.csb.pitt.edu/people/faculty/david-koes/ Jacob Durrant is also doing interesting work in another department at Pitt https://durrantlab.pitt.edu/people/ Maybe also Geoffrey Hutchison's group https://hutchison.chem.pitt.edu/ On Tue, Jul 20, 2021 at 2:47 AM Stiefl, Nikolaus wrote: Hi Patrick, Sorry yet another non US-based lab but I will still throw in Sereina Riniker’s group (Riniker, Sereina, Prof. Dr. | ETH Zurich [2]) who recently attracted quite some talent ;-) Ciao Nik From: Markus Sitzmann Sent: Monday, July 19, 2021 10:34 PM To: RDKit Discuss Subject: Re: [Rdkit-discuss] Cheminformatics Graduate School Recommendations? _This Message is from an External Sender. Do not click links or open attachments unless you trust the sender._ 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 [3] Bajorath Group, Bonn, Germany: https://www.limes-institut-bonn.de/forschung/arbeitsgruppen/unit-4/abteilung-bajorath/abt-bajorath-startseite/ [4] Reymond Group, Bern, Switzerland: https://www.gdb.unibe.ch/ [5] Rarey Group, Hamburg, Germany: https://www.zbh.uni-hamburg.de/personen/amd/mrarey.html [6] Leach Team, Cambridge, UK: https://www.ebi.ac.uk/about/people/andrew-leach [7] Czodrowski Lab, Dortmund, Germany: https://www.czodrowskilab.org/team [8] 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 [1] ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss Links: -- [1] https://urldefense.com/v3/__https:/lists.sourceforge.net/lists/listinfo/rdkit-discuss__;!!N3hqHg43uw!4SVjmv6awC5dpjXaiAsrD8S_Kgc6f05OMDIu3E4I8ByCJp6a5hbOTC2dI7McTn-7Z-2Krg$ [2] https://riniker.ethz.ch/the-group/person-detail.MTIwNjc3.TGlzdC8xNDkzLC04NTQ1MTI4MDM=.html [3] https://urldefense.com/v3/__https:/profiles.ucsf.edu/john.irwin__;!!N3hqHg43uw!4SVjmv6awC5dpjXaiAsrD8S_Kgc6f05OMDIu3E4I8ByCJp6a5hbOTC2dI7McTn9BDe9-jA$ [4] https://urldefense.com/v3/__https:/www.limes-institut-bonn.de/forschung/arbeitsgruppen/unit-4/abteilung-bajorath/abt-bajorath-startseite/__;!!N3hqHg43uw!4SVjmv6awC5dpjXaiAsrD8S_Kgc6f05OMDIu3E4I8ByCJp6a5hbOTC2dI7McTn-xtQfhLg$ [5] https://urldefense.com/v3/__https:/www.gdb.unibe.ch/__;!!N3hqHg43uw!4SVjmv6awC5dpjXaiAsrD8S_Kgc6f05OMDIu3E4I8ByCJp6a5hbOTC2dI7McTn8WQPaNSw$ [6] https://urldefense.com/v3/__https:/www.zbh.uni-hamburg.de/personen/amd/mrarey.html__;!!N3hqHg43uw!4SVjmv6awC5dpjXaiAsrD8S_Kgc6f05OMDIu3E4I8ByCJp6a5hbOTC2dI7McTn8rGQHQWw$ [7] https://urldefense.com/v3/__https:/www.ebi.ac.uk/about/people/andrew-leach__;!!N3hqHg43uw!4SVjmv6awC5dpjXaiAsrD8S_Kgc6f05OMDIu3E4I8ByCJp6a5hbOTC2dI7McTn9EENBYsA$ [8] https://urldefense.com/v3/__https:/www.czodrowskilab.org/team__;!!N3hqHg43uw!4SVjmv6awC5dpjXaiAsrD8S_Kgc6f05OMDIu3E4I8ByCJp6a5hbOTC2dI7McTn-K6sC2sw$ ___ 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?
If you're looking for a more ML oriented program. I'd recommend David Koes group at Pitt. https://www.csb.pitt.edu/people/faculty/david-koes/ Jacob Durrant is also doing interesting work in another department at Pitt https://durrantlab.pitt.edu/people/ On Tue, Jul 20, 2021 at 2:47 AM Stiefl, Nikolaus < nikolaus.sti...@novartis.com> wrote: > Hi Patrick, > > Sorry yet another non US-based lab but I will still throw in Sereina > Riniker’s group (Riniker, Sereina, Prof. Dr. | ETH Zurich > <https://riniker.ethz.ch/the-group/person-detail.MTIwNjc3.TGlzdC8xNDkzLC04NTQ1MTI4MDM=.html>) > who recently attracted quite some talent ;-) > > Ciao > > Nik > > > > *From:* Markus Sitzmann > *Sent:* Monday, July 19, 2021 10:34 PM > *To:* RDKit Discuss > *Subject:* Re: [Rdkit-discuss] Cheminformatics Graduate School > Recommendations? > > > > *This Message is from an External Sender. Do not click links or open > attachments unless you trust the sender.* > > 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 > <https://urldefense.com/v3/__https:/profiles.ucsf.edu/john.irwin__;!!N3hqHg43uw!4SVjmv6awC5dpjXaiAsrD8S_Kgc6f05OMDIu3E4I8ByCJp6a5hbOTC2dI7McTn9BDe9-jA$> > > Bajorath Group, Bonn, Germany: > https://www.limes-institut-bonn.de/forschung/arbeitsgruppen/unit-4/abteilung-bajorath/abt-bajorath-startseite/ > <https://urldefense.com/v3/__https:/www.limes-institut-bonn.de/forschung/arbeitsgruppen/unit-4/abteilung-bajorath/abt-bajorath-startseite/__;!!N3hqHg43uw!4SVjmv6awC5dpjXaiAsrD8S_Kgc6f05OMDIu3E4I8ByCJp6a5hbOTC2dI7McTn-xtQfhLg$> > > Reymond Group, Bern, Switzerland: https://www.gdb.unibe.ch/ > <https://urldefense.com/v3/__https:/www.gdb.unibe.ch/__;!!N3hqHg43uw!4SVjmv6awC5dpjXaiAsrD8S_Kgc6f05OMDIu3E4I8ByCJp6a5hbOTC2dI7McTn8WQPaNSw$> > > Rarey Group, Hamburg, Germany: > https://www.zbh.uni-hamburg.de/personen/amd/mrarey.html > <https://urldefense.com/v3/__https:/www.zbh.uni-hamburg.de/personen/amd/mrarey.html__;!!N3hqHg43uw!4SVjmv6awC5dpjXaiAsrD8S_Kgc6f05OMDIu3E4I8ByCJp6a5hbOTC2dI7McTn8rGQHQWw$> > > Leach Team, Cambridge, UK: https://www.ebi.ac.uk/about/people/andrew-leach > <https://urldefense.com/v3/__https:/www.ebi.ac.uk/about/people/andrew-leach__;!!N3hqHg43uw!4SVjmv6awC5dpjXaiAsrD8S_Kgc6f05OMDIu3E4I8ByCJp6a5hbOTC2dI7McTn9EENBYsA$> > > Czodrowski Lab, Dortmund, Germany: https://www.czodrowskilab.org/team > <https://urldefense.com/v3/__https:/www.czodrowskilab.org/team__;!!N3hqHg43uw!4SVjmv6awC5dpjXaiAsrD8S_Kgc6f05OMDIu3E4I8ByCJp6a5hbOTC2dI7McTn-K6sC2sw$> > > > > 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 > <https://urldefense.com/v3/__https:/lists.sourceforge.net/lists/listinfo/rdkit-discuss__;!!N3hqHg43uw!4SVjmv6awC5dpjXaiAsrD8S_Kgc6f05OMDIu3E4I8ByCJp6a5hbOTC2dI7McTn-7Z-2Krg$> > > ___ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] Cheminformatics Graduate School Recommendations?
Hi Patrick, Sorry yet another non US-based lab but I will still throw in Sereina Riniker’s group (Riniker, Sereina, Prof. Dr. | ETH Zurich<https://riniker.ethz.ch/the-group/person-detail.MTIwNjc3.TGlzdC8xNDkzLC04NTQ1MTI4MDM=.html>) who recently attracted quite some talent ;-) Ciao Nik From: Markus Sitzmann Sent: Monday, July 19, 2021 10:34 PM To: RDKit Discuss Subject: Re: [Rdkit-discuss] Cheminformatics Graduate School Recommendations? This Message is from an External Sender. Do not click links or open attachments unless you trust the sender. Hi Patrick, labs I would take a look at (in no particular order and well, a bit heavy on European labs): Irwin Lab, UCFS: https://profiles.ucsf.edu/john.irwin<https://urldefense.com/v3/__https:/profiles.ucsf.edu/john.irwin__;!!N3hqHg43uw!4SVjmv6awC5dpjXaiAsrD8S_Kgc6f05OMDIu3E4I8ByCJp6a5hbOTC2dI7McTn9BDe9-jA$> Bajorath Group, Bonn, Germany: https://www.limes-institut-bonn.de/forschung/arbeitsgruppen/unit-4/abteilung-bajorath/abt-bajorath-startseite/<https://urldefense.com/v3/__https:/www.limes-institut-bonn.de/forschung/arbeitsgruppen/unit-4/abteilung-bajorath/abt-bajorath-startseite/__;!!N3hqHg43uw!4SVjmv6awC5dpjXaiAsrD8S_Kgc6f05OMDIu3E4I8ByCJp6a5hbOTC2dI7McTn-xtQfhLg$> Reymond Group, Bern, Switzerland: https://www.gdb.unibe.ch/<https://urldefense.com/v3/__https:/www.gdb.unibe.ch/__;!!N3hqHg43uw!4SVjmv6awC5dpjXaiAsrD8S_Kgc6f05OMDIu3E4I8ByCJp6a5hbOTC2dI7McTn8WQPaNSw$> Rarey Group, Hamburg, Germany: https://www.zbh.uni-hamburg.de/personen/amd/mrarey.html<https://urldefense.com/v3/__https:/www.zbh.uni-hamburg.de/personen/amd/mrarey.html__;!!N3hqHg43uw!4SVjmv6awC5dpjXaiAsrD8S_Kgc6f05OMDIu3E4I8ByCJp6a5hbOTC2dI7McTn8rGQHQWw$> Leach Team, Cambridge, UK: https://www.ebi.ac.uk/about/people/andrew-leach<https://urldefense.com/v3/__https:/www.ebi.ac.uk/about/people/andrew-leach__;!!N3hqHg43uw!4SVjmv6awC5dpjXaiAsrD8S_Kgc6f05OMDIu3E4I8ByCJp6a5hbOTC2dI7McTn9EENBYsA$> Czodrowski Lab, Dortmund, Germany: https://www.czodrowskilab.org/team<https://urldefense.com/v3/__https:/www.czodrowskilab.org/team__;!!N3hqHg43uw!4SVjmv6awC5dpjXaiAsrD8S_Kgc6f05OMDIu3E4I8ByCJp6a5hbOTC2dI7McTn-K6sC2sw$> Best, Markus On Mon, Jul 19, 2021 at 6:17 PM Patrick Neal mailto:prnma...@gmail.com>> wrote: Hi All, I apologize if this is too far off topic, but I got a recommendation to ask here since this community is the most likely to know! I'm about to graduate from my undergrad chemistry program and I'm looking for graduate schools. I started in traditional computational chemistry research, but have really loved the cheminformatics/datascience aspects of drug discovery. I'm hoping to ask the community if you all have any recommendations for academic labs (ideally US based) with interesting cheminformatics research? I'm specifically interested in fingerprinting methods (encoding 3D/conformational information), similarity search/clustering compounds at scale, and automation tools for QM calculations. But, I would be grateful to hear of any labs you think are doing great cheminformatics work! All the best, Patrick ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net<mailto:Rdkit-discuss@lists.sourceforge.net> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss<https://urldefense.com/v3/__https:/lists.sourceforge.net/lists/listinfo/rdkit-discuss__;!!N3hqHg43uw!4SVjmv6awC5dpjXaiAsrD8S_Kgc6f05OMDIu3E4I8ByCJp6a5hbOTC2dI7McTn-7Z-2Krg$> ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
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