Benoît Baillif

PhD Student in computational chemistry at the University of Cambridge.

[Benoît Baillif @BaillifBen]

I am happy to share that our preprint on benchmarking structure-based 3D molecular generative models is online: https://t.co/sFON1OqWoH. Thanking my co-authors @AndreasBenderUK , @mccabe_p_ and @JasonColeCCDC 1/10

[Netflix France @NetflixFR]

gênant (à 100 000 RT on le fait)

[Bola Khalil @BolaK_DDD]

I’m grateful to have been awarded the Best Poster at EuroQSAR 2024 🎉🏆 for our work on Uncertainty Quantification in Bioactivity Assessment.

[Centre of Bioinformatics Research & Technology @CbirtDirector]

#GenBench3D: A game-changer for #drugdiscovery! 💊
Assess AI-designed molecules' true potential with this tool. TargetDiff and Pocket2Mol lead in Vina, Glide, and Gold PLP scores using valid relaxed molecules.

Quick read: https://t.co/pj7yBjzvvN

#bioinformatics #AI #sciencenews

[Union Étudiante Paris @unionetu_paris]

2000 étudiant-es ont déménagé pour rien ?

🫠 Face à l’insalubrité des logements Crous la police se voit proposer un relogement en 24h ⤵️

[Luca Naef @ ICML @NaefLuca]

💥 Introducing PINDER & PLINDER
With existing evals saturating without clear advances in real life downstream tasks, current progress in AI x Bio is primarily rate-limited by better datasets & evals.
In two back-to-back preprints, we address this via fantastic academic-industry collaborations by @vant_ai @NVIDIA & the group at @TorstenSchwede that co-organizes CASP, @MIT:

Read the release blog posts at:

https://t.co/iMJFERu7Oy & https://t.co/rHdZdOlpZX - 🧵(1/6)

[Union-score de la Gauche @Union_score]

Notre premier objectif (500 signatures !) a été atteint seulement deux jours après le lancement de notre appel.

Nous en sommes très fiers ! ✊

Très bientôt, on vous dévoile le projet pour la suite.
En attendant : https://t.co/BbVjsUaVZL

[Yuxuan Song @kb_syx]

Interested in 3D Molecule Generation and Structure-Based Drug Design? Check out the demo of our Molcraft paper at #ICML2024 to generate, visualize, and evaluate ligands for different pockets! The demo is available at https://t.co/N1v4vy76xY

[Union-score de la Gauche @Union_score]

🔴LFI suspend sa participation aux négociations NFP Notre communiqué ⬇️

Nous partageons la peur que beaucoup de personnes de gauche : la fin de la dynamique qui a porté la campagne, le retour des querelles, et à la fin, la victoire du bloc réactionnaire.

https://t.co/BbVjsUbtPj

[Benoît Baillif @BaillifBen]

Looking forward to receive feedback on both the manuscript and the GenBench3D package!

[Benoît Baillif @BaillifBen]

3D generative models producing molecules directly inside the binding pocket have the potential to find new binders by exploiting the pocket information with deep learning (see https://t.co/IgnyDDPpXj for a short review on the topic). 3/10

[Benoît Baillif @BaillifBen]

We recommend to perform local minimization of the generated molecules in the binding pocket before structure-based assessment, and to use at least two scoring functions if you have access to (e.g. Glide or Gold PLP). 10/10

[Benoît Baillif @BaillifBen]

For this work, I developed the GenBench3D, publicly available on GitHub to test on your own generated molecules: https://t.co/U0rlnTNbCe 2/10

[Benoît Baillif @BaillifBen]

I am happy to share that our preprint on benchmarking structure-based 3D molecular generative models is online: https://t.co/sFON1OqWoH. Thanking my co-authors @AndreasBenderUK , @mccabe_p_ and @JasonColeCCDC 1/10

[Benoît Baillif @BaillifBen]

@wpwalters The preprint and code are coming soon! I presented an earlier version of this research at the Cambridge Cheminformatics meeting: https://t.co/8q2MsUVEcd and in a poster: https://t.co/tqWo8Z9Uas

[Benoît Baillif @BaillifBen]

@wpwalters I focused on defining how likely ("valid") the conformations of generated molecules are, I came up with a solution to look-up bond length and angles distributions in the CSD.