Maxim ShevelevinchemoinformaticsToday on arXiv (#4)Recent arXiv preprints: predicting synergistic drug combinations and computer vision methods in fluorescence microscopy data analysis.Jul 9, 2021Jul 9, 2021
Maxim ShevelevinchemoinformaticsToday on arXiv (#3)Recent pre-prints: optimizing MD simulations with particle swarm optimization, ensembling deep neural nets for virtual screening, & more!Jul 7, 2021Jul 7, 2021
Maxim ShevelevinchemoinformaticsWhat’s in JCIM (#1)Review of some papers from recent JCIM issue: quantum machine learning for drug design, thorough docking score function assessment, & more!Jul 4, 2021Jul 4, 2021
Maxim ShevelevinchemoinformaticsQuick Hacks #4: Extracting the .sdf field values into a file.Use this awk command to quickly extract field values from any .sdf file.Jul 4, 2021Jul 4, 2021
Maxim ShevelevinchemoinformaticsToday on arXiv (#2)Today on arXiv: a dataset of quantum properties for drug-like molecules, a new optimization method for VAE generation, and more!Jul 2, 2021Jul 2, 2021
Maxim ShevelevinchemoinformaticsToday on arXiv (#2)Recent arXiv pre-prints: learning to quickly model the ionic liquids and pre-processing existing graphs to increase the models’ performanceJul 1, 2021Jul 1, 2021
Maxim ShevelevinchemoinformaticsToday on arXiv (#1)Recent chemoinformatics pre-prints from arXiv: using ensembles of graph neural networks, making transformers geometry-aware, and more!Jul 1, 2021Jul 1, 2021
Maxim Shevelevinchemoinformatics1st Annual Iktos conference on AI for de novo drug designAn interesting conference on AI for de novo drug design by IKTOSJun 3, 2021Jun 3, 2021
Maxim ShevelevinchemoinformaticsQuick Hacks #3Quick Hacks #3: Counting the number of SMILES strings in a .smi file.Mar 12, 2021Mar 12, 2021
Maxim ShevelevinchemoinformaticsQuick Hacks #2Today we discuss how to combine several .sdf files in a single file.Mar 11, 2021Mar 11, 2021
