Re: [Rdkit-discuss] Cheminformatics Graduate School Recommendations?

2021-07-20 Thread Patrick Walters
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
>
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Re: [Rdkit-discuss] Cheminformatics Graduate School Recommendations?

2021-07-20 Thread Stiefl, Nikolaus
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
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Re: [Rdkit-discuss] Cheminformatics Graduate School Recommendations?

2021-07-19 Thread Markus Sitzmann
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
>
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Re: [Rdkit-discuss] Cheminformatics Graduate School Recommendations?

2021-07-19 Thread cmayerb1
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

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[Rdkit-discuss] Cheminformatics Graduate School Recommendations?

2021-07-19 Thread Patrick Neal
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
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