Homepage
Open in app
chemoinformatics
Sign in
Get started
Tagged in
Cheminformatics
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.
More information
Followers
51
More, on Medium
Cheminformatics
Maxim Shevelev
in
chemoinformatics
Jul 9, 2021
Today on arXiv (#4)
Recent arXiv preprints: predicting synergistic drug combinations and computer…
Read more…
1
Maxim Shevelev
in
chemoinformatics
Jul 7, 2021
Today on arXiv (#3)
Recent pre-prints: optimizing MD simulations with particle swarm optimization…
Read more…
1
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…
Read more…
1
Maxim Shevelev
in
chemoinformatics
Jul 3, 2021
Quick Hacks #4: Extracting the .sdf field values into a file.
Read more…
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!
Read more…
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
Read more…
Maxim Shevelev
in
chemoinformatics
Jun 30, 2021
Today on arXiv (#1)
Recent chemoinformatics pre-prints from arXiv: using ensembles of graph neural networks, making transformers geometry-aware, and more!
Read more…
1
Maxim Shevelev
in
chemoinformatics
Jun 3, 2021
1st Annual Iktos conference on AI for de novo drug design
An interesting conference on AI for de novo drug design by IKTOS
Hi everybody!
Read more…
Maxim Shevelev
in
chemoinformatics
Mar 12, 2021
Quick Hacks #3
Quick Hacks #3: Counting the number of SMILES strings in a
.smi
file.
Read more…
Maxim Shevelev
in
chemoinformatics
Mar 11, 2021
Quick Hacks #2
Today we discuss how to combine several .sdf files in a single file.
Read more…