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chemoinformatics
Predicting the molecules of tomorrow
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Maxim Shevelev
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chemoinformatics
Jul 7, 2021
Today on arXiv (#3)
Recent pre-prints: optimizing MD simulations with particle swarm optimization…
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Maxim Shevelev
in
chemoinformatics
Feb 22, 2021
Good Blogs to Follow
Today I am sharing a collection of blogs related to chemoinformatics that I enjoy reading and find to be very useful resources.
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Maxim Shevelev
in
chemoinformatics
Jul 3, 2021
What’s in JCIM (#1)
Review of some papers from recent JCIM issue: quantum machine learning for drug…
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Maxim Shevelev
in
chemoinformatics
Mar 11, 2021
Quick Hacks #2
Today we discuss how to combine several .sdf files in a single file.
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Maxim Shevelev
in
chemoinformatics
Jul 1, 2021
Today on arXiv (#2)
Recent arXiv pre-prints: learning to quickly model the ionic liquids and pre-processing existing graphs to increase the models’ performance
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Maxim Shevelev
in
chemoinformatics
Jul 2, 2021
Today on arXiv (#2)
Today on arXiv: a dataset of quantum properties for drug-like molecules, a new optimization method for VAE generation, and more!
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Maxim Shevelev
in
chemoinformatics
Jul 3, 2021
Quick Hacks #4: Extracting the .sdf field values into a file.
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Maxim Shevelev
in
chemoinformatics
Jul 9, 2021
Today on arXiv (#4)
Recent arXiv preprints: predicting synergistic drug combinations and computer…
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Maxim Shevelev
in
chemoinformatics
Feb 19, 2021
About this blog
Hi! My name is Max. I am a Ph.D. student of chemoinformatics and drug design. In this post, I tell what this whole blog will be about.
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Maxim Shevelev
in
chemoinformatics
Mar 12, 2021
Quick Hacks #3
Quick Hacks #3: Counting the number of SMILES strings in a
.smi
file.
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About
chemoinformatics
This blog is about chemoinformatics and its application to design of novel drugs. We review recent articles and discuss current state-of-the-art approaches in the field.
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