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Sitemap
A list of all the posts and pages found on the site. For you robots out there is an XML version available for digesting as well.
Pages
About
About me
About Me and This Blog
Here I describe why I decided to do this blogging exercise.
Quick Hacks
This is a collection of quick hacks that I find/come up with when working on a multitude of unrelated tasks.
Posts
blogposts
Welcome!
Published:
Greetings! This post will tell you more about who I am and what you can expect from this blog.
Good blogs to follow
Published:
Today I would like to share some good chemoinformatics-related blogs that you should follow (apart from my blog, of course😉) to learn more about chemoinformatics and keep up-to-date with current research in the field.
IKTOS 1st annual conference on AI for de novo drug design
Published:
A new conference by a French startup IKTOS has been just announced. See https://hopin.com/events/ai-for-de-novo-drug-design-iktos-conference for details
Today on arXiv (#1)
Published:
Recent intriguing pre-prints on arXiv: using ensembles of graph neural networks, making transformers geometry-aware, learning potentials from simulations data, and more!
Today on arXiv (#1.1)
Published:
Recent intriguing pre-prints on arXiv: learning to quickly model the ionic liquids and pre-processing existing graphs to increase the models’ predictive performace.
Today on arXiv (#2)
Published:
Recent intriguing pre-prints on arXiv: NLP in biomedical data, a dataset of quantum properties for drug-like molecules, a neural network that replaces DFT methods, and a new optimization method for VAE generation.
What’s in JCIM (#1, Vol. 61 (6))
Published:
An overall review of some papers from the most recent JCIM issue (published on 28.06.2021). In this post: quantum machine learning for drug design, thorough docking score assessment, druggable sites detection, and more!
Today on arXiv (#3)
Published:
Recent intriguing pre-prints on arXiv: optimizing coarse-grained MD simulations with particle swarm optimization, ensembling deep neural nets for better drug-target interaction prediction, and a new dataset for temporal graph NN benchmarking.
Today on arXiv (#4)
Published:
Recent intriguing pre-prints on arXiv: graph neural networks predicting synergistic drug combinations and computer vision methods in fluorescent microscopy.
TorchDrug: a python library for drug design
Published:
Researchers from MILA (Canada) have released an open-source python library for rapid drug design prototyping using readily-available datasets and deep neural network models.
arXiv weekly (#5)
Published:
Recent intriguing pre-prints on arXiv: IUPAC names for de novo generation, a database of apo protein conformations, and more!
tutorials
PyMOL tutorial
Published:
A quick guide on how to use PyMOL for complete beginners from the very start.