Check out our pre-print on an interpretable ML pipeline using a Wasserstein Autoencoder & Generative Topographic Mapping for designing anti-biofilm peptides. Experimentally validated peptides show up to 10x improved IC50 against MRSA biofilms vs. reference standards. More soon! #peptides #AMPs
07.12.2024 11:03 — 👍 14 🔁 4 💬 0 📌 0
Introducing Synthon Searching – RDKit blog
Searching unreasonably large chemical spaces in reasonable amounts of time.
There's a new #RDKit blog post introducing some new functionality that I'm really excited about: doing efficient substructure and similarity searches in very large chemical libraries:
greglandrum.github.io/rdkit-blog/p...
#ChemSky
03.12.2024 07:21 — 👍 97 🔁 29 💬 2 📌 2
Here's a Cheminformatics Starter
pack! Let me know if you would like to be added! And more importantly, do encourage people to join the blue skies :D
17.11.2024 04:43 — 👍 74 🔁 21 💬 31 📌 1
The first paper from the Small Molecule Steering Committee at Polaris introduced practical guidelines for method comparison in ML-driven drug discovery.
We'll be discussing this live on Dec 5th from 11 - 12 PM ET.
Join the convo: portal.valencelabs.com/events/post/...
25.11.2024 17:07 — 👍 13 🔁 7 💬 1 📌 3
Hi, nice work! Could you add me too, please? Thanks!
01.12.2024 10:51 — 👍 1 🔁 0 💬 1 📌 0
Slayer of soucouyants but terrified of douens, centipedes and ceiling fans
Blog (Molecular Design): https://fbdd-lit.blogspot.com/
Computational chemist at the University of Copenhagen. Editor-in-Chief PeerJ Physical Chemistry. #compchem
Software Solutions for Cheminformatics and QSAR
https://www.alvascience.com/
#QSAR #cheminformatics #machinelearning #moleculardescriptors #compchem
PhD in Toronto 🇨🇦
Simulating tiny things with ML and Quantum Computing 🧪
Ex: Singapore, Munich, Vienna 🇦🇹
Cheminformatics, bioinformatics, drug discovery, computational life sciences etc - for more information please see https://andreasbender.de
Proud editor of the 'Cambridge Cheminformatics Newsletter' - please see https://www.drugdiscovery.net
Computational structural biologist
PhD in #chemoinformatics from the University of Strasbourg, passionate about de novo design of biologics and small molecules #AI #peptides #AMR #compchem #bioinfo 🧬🧫🧪💊
Currently a Research AI Engineer for chemistry @Alysophil ☀️
Computer Simulations, Computational Intelligence, AI.
Research professor and interim CEO acellera.com.
Lab: www.compscience.org
Scholar: https://scholar.google.com/citations?hl=en&user=-_kX4kMAAAAJ&view_op=list_works&sortby=pubdate
We measure the attention that research outputs receive from policy documents, mainstream news outlets, Wikipedia, social media and online reference managers. We detect sentiment of Bluesky/X posts.
Come for the attention to research. Stay for the memes.
pharmacist, PhD, researcher, medicinal chemist, drug discovery, neglected diseases, onehealth, Leismania
Neuroscientist working on BCI (brain-computer interface), gaze-based interaction, HCI (human-computer interaction) at bci.megmoscow.ru | megmoscow.ru ; my Telegram channel about BCI and related (mostly in Russian): https://t.me/bci_ru
Protein and coffee lover, father of two, professor of biophysics and sudo scientist at the Linderstrøm-Lang Centre for Protein Science, University of Copenhagen 🇩🇰
VP Biology. Neuroscience, Drug Discovery, Startup Biotech (Aliada, Vigil, Rodin etc). I post/repost eclectically. Semi-retired with light consulting, including for the science in
tattoos.
Bioinformatics Scientist / Next Generation Sequencing, Single Cell and Spatial Biology, Next Generation Proteomics, Liquid Biopsy, SynBio, Compute Acceleration in biotech // http://albertvilella.substack.com
I like chemistry, computers and drug discovery. Sometimes blogs about cheminformatics, ML and neural networks for chemistry at cheminformania.com. Open source fanatic and science preprinter.
Senior Chemøinformatician at Merck | Postdoc@Broad Institute of MIT and Harvard, Cambridge(MA) | PhD@University of Cambridge(UK) | AI, Image Analysis, bioML, -omics data, and Cell Painting for drug discovery. srijitseal.com/tools
Research Assistant at University of Cambridge | Exploring deep learning in biology with big dreams of using AI to make drug discovery a little less complicated!🧬🖥️
PhD, Computational Chemistry | Cheminformatics | CADD | She/Her | 🇨🇦
LinkedIn: https://ca.linkedin.com/in/maryam-kosar-b490368b
