chemoinformatics

Today on arXiv (#4)

Recent arXiv preprints: predicting synergistic drug combinations and computer…

Today on arXiv (#3)

Recent pre-prints: optimizing MD simulations with particle swarm optimization…

What’s in JCIM (#1)

Review of some papers from recent JCIM issue: quantum machine learning for drug…

Quick Hacks #4: Extracting the .sdf field values into a file.

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!

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

Today on arXiv (#1)

Recent chemoinformatics pre-prints from arXiv: using ensembles of graph neural networks, making transformers geometry-aware, and more!

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!

Quick Hacks #3

Quick Hacks #3: Counting the number of SMILES strings in a .smi file.