arXiv weekly (#5)
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Recent intriguing pre-prints on arXiv: IUPAC names for de novo generation, a database of apo protein conformations, and more!
Blog posts
Here you may find a collection of my posts related to chemoinformatics and things I do at work. Enjoy!
TorchDrug: a python library for drug design
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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.
Today on arXiv (#4)
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Recent intriguing pre-prints on arXiv: graph neural networks predicting synergistic drug combinations and computer vision methods in fluorescent microscopy.
Today on arXiv (#3)
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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.
What’s in JCIM (#1, Vol. 61 (6))
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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 (#2)
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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.
Today on arXiv (#1.1)
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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 (#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!
IKTOS 1st annual conference on AI for de novo drug design
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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
Good blogs to follow
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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.
Welcome!
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Greetings! This post will tell you more about who I am and what you can expect from this blog.