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DrugDiscovery.NET - AI in Drug Discovery

Realistic views on AI/ML using life science data. Opinions my own and with my academic hat on.
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DrugDiscovery.NET - AI in Drug Discovery

Realistic views on AI/ML using life science data. Opinions my own and with my academic hat on.
  • About
  • Contact
  • Author

How to Lie With Computational Predictive Models in Drug Discovery

  • by andreasbender
  • 13/10/202022/01/2021
  • 3 Comments

Predictive Models – Is There Anything Wrong? Computational modelling of data (or ‘Artificial Intelligence’ if… Read More »How to Lie With Computational Predictive Models in Drug Discovery

Knowledge-Primed Neural Networks Enable Biologically Interpretable Deep Learning on Single-Cell Sequencing Data: Interview With the Author

  • by andreasbender
  • 15/09/202015/09/2020

Nikolaus Fortelny just completed his postdoctoral research at the CeMM Research Center for Molecular Sciences… Read More »Knowledge-Primed Neural Networks Enable Biologically Interpretable Deep Learning on Single-Cell Sequencing Data: Interview With the Author

Will Robotics, AI and Cloud Computing In Chemical Synthesis Save Drug Discovery? A Closer Look

  • by andreasbender
  • 09/09/202022/01/2021
  • 1 Comment

Recent work by IBM, featured in articles such as “IBM seeks to simplify robotic chemistry”… Read More »Will Robotics, AI and Cloud Computing In Chemical Synthesis Save Drug Discovery? A Closer Look

Cambridge Cheminformatics Meeting: Video 2 Sep; Registration 25 Nov 2020; 2021 Dates

  • by andreasbender
  • 04/09/202007/09/2020

Recording of 2 September 2020 Meeting Dear All, The recording of the Cambridge Cheminformatics Meeting… Read More »Cambridge Cheminformatics Meeting: Video 2 Sep; Registration 25 Nov 2020; 2021 Dates

Cambridge Cheminformatics Newsletter, 24 August 2020

  • by andreasbender
  • 27/08/202009/09/2020
  • 1 Comment

This is the online version of the newsletter – if you would like to receive… Read More »Cambridge Cheminformatics Newsletter, 24 August 2020

‘Applied AI Letters’ – A New Journal With Emphasis on Real-World Validation

  • by andreasbender
  • 25/08/2020

An interview with the Editor-In-Chief of Applied AI Letters, Dr Edward Pyzer-Knapp from IBM Research… Read More »‘Applied AI Letters’ – A New Journal With Emphasis on Real-World Validation

Special Issue on Applications of Machine Learning and Artificial Intelligence in NMR – Invitation to Contribute

  • by andreasbender
  • 20/08/202020/08/2020

Guest contribution by Stefan Kuhn, De Montfort University To ensure that our community receives the… Read More »Special Issue on Applications of Machine Learning and Artificial Intelligence in NMR – Invitation to Contribute

Assessing the Frontier: Active Learning, Model Accuracy, and Multi-Objective Candidate Discovery and Optimization: Interview with the Author

  • by andreasbender
  • 18/08/202011/09/2020
  • 1 Comment

Zachary del Rosario has just finished his PhD at Stanford and has begun a visiting… Read More »Assessing the Frontier: Active Learning, Model Accuracy, and Multi-Objective Candidate Discovery and Optimization: Interview with the Author

Programme Online, Registration Open: Cambridge Cheminformatics Meeting, 2 September 2020 (on Zoom, open to all)

  • by andreasbender
  • 12/08/202012/08/2020
  • 6 Comments

Dear All, The programme for our Cambridge Cheminformatics Meeting has just been confirmed as follows,… Read More »Programme Online, Registration Open: Cambridge Cheminformatics Meeting, 2 September 2020 (on Zoom, open to all)

Cambridge Cheminformatics Newsletter, 7 August 2020

  • by andreasbender
  • 11/08/202011/08/2020

Dear All, I would like to circulate some current Cheminformatics (and -related) news to everyone… Read More »Cambridge Cheminformatics Newsletter, 7 August 2020

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Andreas Bender ๐Ÿ‡ฉ๐Ÿ‡ช ๐Ÿ‡ฎ๐Ÿ‡ช ๐Ÿ‡ฌ๐Ÿ‡ง ๐Ÿ‡บ๐Ÿ‡ธ ๐Ÿ‡ฎ๐Ÿ‡ณ ๐Ÿ‡ณ๐Ÿ‡ฑ ๐Ÿ‡ช๐Ÿ‡บFollow

Andreas Bender ๐Ÿ‡ฉ๐Ÿ‡ช ๐Ÿ‡ฎ๐Ÿ‡ช ๐Ÿ‡ฌ๐Ÿ‡ง ๐Ÿ‡บ๐Ÿ‡ธ ๐Ÿ‡ฎ๐Ÿ‡ณ ๐Ÿ‡ณ๐Ÿ‡ฑ ๐Ÿ‡ช๐Ÿ‡บ
AndreasBenderUKAndreas Bender ๐Ÿ‡ฉ๐Ÿ‡ช ๐Ÿ‡ฎ๐Ÿ‡ช ๐Ÿ‡ฌ๐Ÿ‡ง ๐Ÿ‡บ๐Ÿ‡ธ ๐Ÿ‡ฎ๐Ÿ‡ณ ๐Ÿ‡ณ๐Ÿ‡ฑ ๐Ÿ‡ช๐Ÿ‡บ@AndreasBenderUK·
24 Mar

New Cambridge Cheminformatics Newsletter now available at http://DrugDiscovery.NET!

http://www.drugdiscovery.net/2021/03/24/cambridge-cheminformatics-newsletter-24-march-2021/

#cheminformatics #drugdiscovery #Cambridge

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Retweet on TwitterAndreas Bender ๐Ÿ‡ฉ๐Ÿ‡ช ๐Ÿ‡ฎ๐Ÿ‡ช ๐Ÿ‡ฌ๐Ÿ‡ง ๐Ÿ‡บ๐Ÿ‡ธ ๐Ÿ‡ฎ๐Ÿ‡ณ ๐Ÿ‡ณ๐Ÿ‡ฑ ๐Ÿ‡ช๐Ÿ‡บ Retweeted
DerekloweDerek Lowe@Dereklowe·
19 Mar

Thoughts on what (to me) is the big question that looms over all AI/ML approaches to drug discovery:
https://blogs.sciencemag.org/pipeline/archives/2021/03/19/ai-and-drug-discovery-attacking-the-right-problems

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AndreasBenderUKAndreas Bender ๐Ÿ‡ฉ๐Ÿ‡ช ๐Ÿ‡ฎ๐Ÿ‡ช ๐Ÿ‡ฌ๐Ÿ‡ง ๐Ÿ‡บ๐Ÿ‡ธ ๐Ÿ‡ฎ๐Ÿ‡ณ ๐Ÿ‡ณ๐Ÿ‡ฑ ๐Ÿ‡ช๐Ÿ‡บ@AndreasBenderUK·
19 Mar

And now over to the Conservative Member of Parliament for Grimsby...

Lia Nici@lia_nici

@JamesSunderl @BBCBreakfast @BBCNews @Ofcom @bbcpress Of course if people are not proud to be British, or of our flag or Queen, they donโ€™t have to live in the U.K. Perhaps they should move to another country they prefer?

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Retweet on TwitterAndreas Bender ๐Ÿ‡ฉ๐Ÿ‡ช ๐Ÿ‡ฎ๐Ÿ‡ช ๐Ÿ‡ฌ๐Ÿ‡ง ๐Ÿ‡บ๐Ÿ‡ธ ๐Ÿ‡ฎ๐Ÿ‡ณ ๐Ÿ‡ณ๐Ÿ‡ฑ ๐Ÿ‡ช๐Ÿ‡บ Retweeted
EuOpenscreenEU-OPENSCREEN ERIC@EuOpenscreen·
16 Mar

During the #ECBS2021 on May 26-28, our expert speakers will give insights to the latest achievements and challenges in chemical biology.
@mpimoph @AndreasBenderUK @Helmholtz_HZI
@alessiociulli @PaiviTammela
@BorisVauzeilles @ICSN_lab
@HITStudies @UniHeidelberg
@georg_e_winter

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AndreasBenderUKAndreas Bender ๐Ÿ‡ฉ๐Ÿ‡ช ๐Ÿ‡ฎ๐Ÿ‡ช ๐Ÿ‡ฌ๐Ÿ‡ง ๐Ÿ‡บ๐Ÿ‡ธ ๐Ÿ‡ฎ๐Ÿ‡ณ ๐Ÿ‡ณ๐Ÿ‡ฑ ๐Ÿ‡ช๐Ÿ‡บ@AndreasBenderUK·
4 Mar

Using generative models with docking-based scoring functions has advances where little/no bioactive chemical matter is known - well done, Morgan!

More to come on other target classes, prior choice, and methodological advances how to make generative models more efficient shortly

Morgan Thomas@MorganThomas263

Checkout our recent preprint: Comparison of Structure- and Ligand-Based Scoring Functions for Deep Generative Models: A GPCR Case Study https://doi.org/10.26434/chemrxiv.14138147.v1

@baoilleach @Chris_de_Graaf @AndreasBenderUK
#compchem

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